(7-(difluoromethoxy)-4-methyl-2-oxoquinolin-1(2H)-yl)acetaldehyde

An aromatic aldehyde, C13H11F2NO3, 267.231 g/mol.

verified recordOrganic — aromatic aldehyde

Identifiers

Molecular formula: C₁₃H₁₁F₂NO₃
Molecular weight: 267.231 g/mol
Exact mass: 267.0707 g/mol
IUPAC name: 2-[7-(difluoromethoxy)-4-methyl-2-oxoquinolin-1-yl]acetaldehyde
SMILES: Cc1cc(=O)n(CC=O)c2cc(OC(F)F)ccc12
InChI: InChI=1S/C13H11F2NO3/c1-8-6-12(18)16(4-5-17)11-7-9(19-13(14)15)2-3-10(8)11/h2-3,5-7,13H,4H2,1H3
InChIKey: QEMBCRYJBVPANZ-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight: 267.23 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 267.07069954 Dacalculated · reference compound database; Mass of the most common isotopic form.
XLogP3: 1.9calculated · reference compound database; Estimated oil/water partition, computed by reference compound database.
Polar surface area: 46.6 Å²calculated · reference compound database; Polar surface area as computed by reference compound database.
Complexity: 397calculated · reference compound database; A rough measure of how intricate the structure is.
H-bond donors: 0calculated · reference compound database
H-bond acceptors: 5calculated · reference compound database
logP: 2.1102calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 48.3 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 0calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 4calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 4calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 65.641 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.2308calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.797calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon13 atoms · 58.4% by mass
O Oxygen3 atoms · 18.0% by mass
F Fluorine2 atoms · 14.2% by mass
N Nitrogen1 atom · 5.2% by mass
H Hydrogen11 atoms · 4.1% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 19
Total atoms, hydrogen included: 30
Rings: 2
Aromatic rings: 2
Stereocentres: 0
Formal charge: 0

Functional groups

Aldehyde
A carbonyl at the end of a chain, bonded to hydrogen.
Ether
An oxygen bridging two carbons.
Halide (C–X)
A halogen atom attached to carbon.
Aromatic ring
A flat six-membered ring with delocalised electrons.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves (7-(difluoromethoxy)-4-methyl-2-oxoquinolin-1(2H)-yl)acetaldehyde yet.

Other names for it

The systematic name on this record is 2-[7-(difluoromethoxy)-4-methyl-2-oxoquinolin-1-yl]acetaldehyde.

The sources also call it SCHEMBL2799433.

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

(7-methoxy-4-methyl-2-oxoquinolin-1(2H)-yl)acetaldehyde

C13H13NO3

(7-Cyclopropyl-4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetaldehyde

C15H15NO2

(5-bromo-7-methoxy-2-oxoquinolin-1(2H)-yl)acetaldehyde

C12H10BrNO3

(7-methoxy-2-oxoquinolin-1(2H)-yl)acetaldehyde

C12H11NO3

(4-chloro-7-trifluoromethyl-2-oxoquinolin-1(2H)-yl)acetaldehyde

C12H7ClF3NO2

(4-methoxy-2-oxoquinolin-1(2H)-yl)acetaldehyde