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

C29H24ClFN2O3 — CID 173039105

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

4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylbenzoic acid (PubChem CID 173039105) has the molecular formula C29H24ClFN2O3 and a molecular weight of 502.97 g/mol. Its IUPAC name is 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylbenzoic acid
• PubChem CID: 173039105
• Molecular Formula: C29H24ClFN2O3
• Molecular Weight: 502.97 g/mol
• Exact Mass: 502.15
• IUPAC Name: 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylbenzoic acid
• SMILES: Cc1cc(C(CC(c2ccc(-c3ccc(C(=O)O)cc3C)cc2)c2ccc(Cl)cc2F)=NO)ccn1
• InChI: InChI=1S/C29H24ClFN2O3/c1-17-13-22(29(34)35)7-9-24(17)19-3-5-20(6-4-19)26(25-10-8-23(30)15-27(25)31)16-28(33-36)21-11-12-32-18(2)14-21/h3-15,26,36H,16H2,1-2H3,(H,34,35)
• InChIKey: MQUXWBQFMMSYCT-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 82.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.97
LogP ≤ 5	7.26
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 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylbenzoic acid?

The IUPAC name of 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylbenzoic acid (CID 173039105) is 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylbenzoic acid.

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

The canonical SMILES for 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylbenzoic acid is Cc1cc(C(CC(c2ccc(-c3ccc(C(=O)O)cc3C)cc2)c2ccc(Cl)cc2F)=NO)ccn1.

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

The InChIKey is MQUXWBQFMMSYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN2O3/c1-17-13-22(29(34)35)7-9-24(17)19-3-5-20(6-4-19)26(25-10-8-23(30)15-27(25)31)16-28(33-36)21-11-12-32-18(2)14-21/h3-15,26,36H,16H2,1-2H3,(H,34,35).

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

4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylbenzoic acid has a molecular weight of 502.97 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 173039105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).