4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid

C29H26N2O4 — CID 86661019

IUPAC4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
SMILESCc1ccccc1C(C/C(=N/O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H26N2O4/c1-19-5-3-4-6-25(19)26(17-27(30-35)24-15-16-28(32)31(2)18-24)22-11-7-20(8-12-22)21-9-13-23(14-10-21)29(33)34/h3-16,18,26,35H,17H2,1-2H3,(H,33,34)/b30-27-
InChIKeyRSVRJXDRUUJGOO-IKPAITLHSA-N
MW466.54 g/mol
LogP5.46
Rot. Bonds7

About 4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid

4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid (PubChem CID 86661019) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
PubChem CID86661019
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
SMILESCc1ccccc1C(C/C(=N/O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H26N2O4/c1-19-5-3-4-6-25(19)26(17-27(30-35)24-15-16-28(32)31(2)18-24)22-11-7-20(8-12-22)21-9-13-23(14-10-21)29(33)34/h3-16,18,26,35H,17H2,1-2H3,(H,33,34)/b30-27-
InChIKeyRSVRJXDRUUJGOO-IKPAITLHSA-N
XLogP5.46
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(Z)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 86661222
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 87097737
5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 58043529
4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 152775617
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 87097955
4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 140573965
4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid
CID 58043180
4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid
CID 173039126
methyl 2-[[4-[4-[(3E)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzoyl]amino]acetate
CID 58043274
4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide
CID 173039125
4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile
CID 58043287
4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid
CID 173039149

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid (CID 86661019) is 4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid is Cc1ccccc1C(C/C(=N/O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid?
The InChIKey is RSVRJXDRUUJGOO-IKPAITLHSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-19-5-3-4-6-25(19)26(17-27(30-35)24-15-16-28(32)31(2)18-24)22-11-7-20(8-12-22)21-9-13-23(14-10-21)29(33)34/h3-16,18,26,35H,17H2,1-2H3,(H,33,34)/b30-27-.
What are the key properties of 4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid?
4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid has a molecular weight of 466.54 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid is sourced from PubChem (CID 86661019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).