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

C28H21Cl2FN2O3 — CID 173039078

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

2-chloro-4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid (PubChem CID 173039078) has the molecular formula C28H21Cl2FN2O3 and a molecular weight of 523.39 g/mol. Its IUPAC name is 2-chloro-4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
• PubChem CID: 173039078
• Molecular Formula: C28H21Cl2FN2O3
• Molecular Weight: 523.39 g/mol
• Exact Mass: 522.09
• IUPAC Name: 2-chloro-4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
• SMILES: Cc1cc(C(C[C@@H](c2ccc(-c3ccc(C(=O)O)c(Cl)c3)cc2)c2ccc(Cl)cc2F)=NO)ccn1
• InChI: InChI=1S/C28H21Cl2FN2O3/c1-16-12-20(10-11-32-16)27(33-36)15-24(22-9-7-21(29)14-26(22)31)18-4-2-17(3-5-18)19-6-8-23(28(34)35)25(30)13-19/h2-14,24,36H,15H2,1H3,(H,34,35)/t24-/m0/s1
• InChIKey: ZWWSHKZWWCQLOV-DEOSSOPVSA-N
• XLogP: 7.60
• 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	523.39
LogP ≤ 5	7.60
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-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid?

The IUPAC name of 2-chloro-4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid (CID 173039078) is 2-chloro-4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid.

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

The canonical SMILES for 2-chloro-4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid is Cc1cc(C(C[C@@H](c2ccc(-c3ccc(C(=O)O)c(Cl)c3)cc2)c2ccc(Cl)cc2F)=NO)ccn1.

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

The InChIKey is ZWWSHKZWWCQLOV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H21Cl2FN2O3/c1-16-12-20(10-11-32-16)27(33-36)15-24(22-9-7-21(29)14-26(22)31)18-4-2-17(3-5-18)19-6-8-23(28(34)35)25(30)13-19/h2-14,24,36H,15H2,1H3,(H,34,35)/t24-/m0/s1.

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

2-chloro-4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid has a molecular weight of 523.39 g/mol, XLogP of 7.60, 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-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid is sourced from PubChem (CID 173039078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).