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

C29H25ClN2O3 — CID 159290468

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

2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid (PubChem CID 159290468) has the molecular formula C29H25ClN2O3 and a molecular weight of 484.98 g/mol. Its IUPAC name is 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
• PubChem CID: 159290468
• Molecular Formula: C29H25ClN2O3
• Molecular Weight: 484.98 g/mol
• Exact Mass: 484.16
• IUPAC Name: 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
• SMILES: Cc1cc(/C(CC(c2ccc(-c3ccc(C(=O)O)c(Cl)c3)cc2)c2ccccc2C)=N\O)ccn1
• InChI: InChI=1S/C29H25ClN2O3/c1-18-5-3-4-6-24(18)26(17-28(32-35)23-13-14-31-19(2)15-23)21-9-7-20(8-10-21)22-11-12-25(29(33)34)27(30)16-22/h3-16,26,35H,17H2,1-2H3,(H,33,34)/b32-28-
• InChIKey: LAAYFLYFJFWCMN-BLCKFSMSSA-N
• XLogP: 7.12
• TPSA: 82.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.98
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid?

The IUPAC name of 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid (CID 159290468) is 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid.

What is the SMILES notation for 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid?

The canonical SMILES for 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid is Cc1cc(/C(CC(c2ccc(-c3ccc(C(=O)O)c(Cl)c3)cc2)c2ccccc2C)=N\O)ccn1.

What is the InChIKey of 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid?

The InChIKey is LAAYFLYFJFWCMN-BLCKFSMSSA-N. The full InChI is InChI=1S/C29H25ClN2O3/c1-18-5-3-4-6-24(18)26(17-28(32-35)23-13-14-31-19(2)15-23)21-9-7-20(8-10-21)22-11-12-25(29(33)34)27(30)16-22/h3-16,26,35H,17H2,1-2H3,(H,33,34)/b32-28-.

What are the key properties of 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid?

2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid has a molecular weight of 484.98 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid is sourced from PubChem (CID 159290468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).