1-(4-Methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

C₁₈H₁₅NO₄CAS 338747-41-4309.32 g/mol

Open in Covalent MOL file

Carboxylic acid Ether

Properties

Molecular formula: C₁₈H₁₅NO₄
Molar mass: 309.32 g/mol
Exact mass: 309.1001 Da
logP: 2.76Crippen estimate
Polar surface area: 68.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

338747-41-4

SMILES

COC1=CC=C(C=C1)CN2C=C(C(=O)C3=CC=CC=C32)C(=O)O

InChIKey

BZBBTGCKPRSPGF-UHFFFAOYSA-N

InChI

InChI=1S/C18H15NO4/c1-23-13-8-6-12(7-9-13)10-19-11-15(18(21)22)17(20)14-4-2-3-5-16(14)19/h2-9,11H,10H2,1H3,(H,21,22)

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Names and synonyms

1 names

1-(4-Methoxybenzyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid

Work with 1-(4-Methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(Phenylmethyl)-1H-indole-3-carboxylic acid27018-76-460 % similar 4-Hydroxy-6-methoxyquinoline-3-carboxylic acid28027-16-945 % similar 2-(4-Methoxybenzoyl)benzoic acid1151-15-144 % similar Amfonelic acid15180-02-643 % similar 2-(4-Methoxyphenyl)quinoline-4-carboxylic acid4364-02-743 % similar Oxolinic acid14698-29-442 % similar 4-Methoxy-1-naphthalenecarboxylic acid13041-62-841 % similar 1-Methyl-1H-indole-3-carboxylic acid32387-21-641 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl (3E)-2,3-dihydro-3-(methoxyphenylmethylene)-2-oxo-1H-indole-6-carboxylate1168150-46-6 Methyl 4-hydroxy-1-methyl-7-phenoxy-3-isoquinolinecarboxylate1421312-34-6

Elsewhere

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