4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid

C29H24ClFN2O4 — CID 173039126

About 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid

4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid (PubChem CID 173039126) has the molecular formula C29H24ClFN2O4 and a molecular weight of 518.97 g/mol. Its IUPAC name is 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid
• PubChem CID: 173039126
• Molecular Formula: C29H24ClFN2O4
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.14
• IUPAC Name: 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1-c1ccc([C@H](CC(=NO)c2ccc(=O)n(C)c2)c2ccc(Cl)cc2F)cc1
• InChI: InChI=1S/C29H24ClFN2O4/c1-17-13-20(29(35)36)7-10-23(17)18-3-5-19(6-4-18)25(24-11-9-22(30)14-26(24)31)15-27(32-37)21-8-12-28(34)33(2)16-21/h3-14,16,25,37H,15H2,1-2H3,(H,35,36)/t25-/m0/s1
• InChIKey: UJCXRTABMOCFRY-VWLOTQADSA-N
• XLogP: 6.25
• TPSA: 91.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid?

The IUPAC name of 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid (CID 173039126) is 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid.

What is the SMILES notation for 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid?

The canonical SMILES for 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc([C@H](CC(=NO)c2ccc(=O)n(C)c2)c2ccc(Cl)cc2F)cc1.

What is the InChIKey of 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid?

The InChIKey is UJCXRTABMOCFRY-VWLOTQADSA-N. The full InChI is InChI=1S/C29H24ClFN2O4/c1-17-13-20(29(35)36)7-10-23(17)18-3-5-19(6-4-18)25(24-11-9-22(30)14-26(24)31)15-27(32-37)21-8-12-28(34)33(2)16-21/h3-14,16,25,37H,15H2,1-2H3,(H,35,36)/t25-/m0/s1.

What are the key properties of 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid?

4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid has a molecular weight of 518.97 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 173039126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).