4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid

C17H15NO4 — CID 7584169

IUPAC4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid
SMILESCOc1ccc(C(=O)C/C=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H15NO4/c1-22-15-8-4-12(5-9-15)16(19)10-11-18-14-6-2-13(3-7-14)17(20)21/h2-9,11H,10H2,1H3,(H,20,21)/b18-11+
InChIKeyWTTBLEQRKOIIRU-WOJGMQOQSA-N
MW297.31 g/mol
LogP3.37
Rot. Bonds6

About 4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid

4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid (PubChem CID 7584169) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid
PubChem CID7584169
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid
SMILESCOc1ccc(C(=O)C/C=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H15NO4/c1-22-15-8-4-12(5-9-15)16(19)10-11-18-14-6-2-13(3-7-14)17(20)21/h2-9,11H,10H2,1H3,(H,20,21)/b18-11+
InChIKeyWTTBLEQRKOIIRU-WOJGMQOQSA-N
XLogP3.37
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate
CID 91896741
3-[4-(3-hydroxypropoxy)phenyl]imino-1-phenylpropan-1-one
CID 123927854
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate
CID 4062869
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
1-(4-methoxyphenyl)-3-[(4-methyl-2-pyridinyl)imino]propan-1-one
CID 91899582
4-[[amino-(4-methoxyphenyl)methylidene]amino]benzoic acid
CID 142079900
2-(4-methoxyphenyl)iminoacetic acid
CID 21289850
3-(2,4-dimethoxyphenyl)imino-1-(4-methylphenyl)propan-1-one
CID 7208289
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
1-(4-chlorophenyl)-3-(4-hydroxyphenyl)iminopropan-1-one
CID 3564747

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid?
The IUPAC name of 4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid (CID 7584169) is 4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid?
The canonical SMILES for 4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid is COc1ccc(C(=O)C/C=N/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid?
The InChIKey is WTTBLEQRKOIIRU-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H15NO4/c1-22-15-8-4-12(5-9-15)16(19)10-11-18-14-6-2-13(3-7-14)17(20)21/h2-9,11H,10H2,1H3,(H,20,21)/b18-11+.
What are the key properties of 4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid?
4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid has a molecular weight of 297.31 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid is sourced from PubChem (CID 7584169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).