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

C24H23ClN2O3 — CID 173006428

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

2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid (PubChem CID 173006428) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid
• PubChem CID: 173006428
• Molecular Formula: C24H23ClN2O3
• Molecular Weight: 422.91 g/mol
• Exact Mass: 422.14
• IUPAC Name: 2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid
• SMILES: Cc1cc(C(CC(c2ccc(CC(=O)O)cc2)c2ccc(Cl)cc2C)=NO)ccn1
• InChI: InChI=1S/C24H23ClN2O3/c1-15-11-20(25)7-8-21(15)22(18-5-3-17(4-6-18)13-24(28)29)14-23(27-30)19-9-10-26-16(2)12-19/h3-12,22,30H,13-14H2,1-2H3,(H,28,29)
• InChIKey: PWRGVLIGCXRGNG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 82.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.91
LogP ≤ 5	5.38
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-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid (CID 173006428) is 2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid is Cc1cc(C(CC(c2ccc(CC(=O)O)cc2)c2ccc(Cl)cc2C)=NO)ccn1.

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

The InChIKey is PWRGVLIGCXRGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-15-11-20(25)7-8-21(15)22(18-5-3-17(4-6-18)13-24(28)29)14-23(27-30)19-9-10-26-16(2)12-19/h3-12,22,30H,13-14H2,1-2H3,(H,28,29).

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

2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid has a molecular weight of 422.91 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid is sourced from PubChem (CID 173006428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).