3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid

C29H25ClN2O5 — CID 123563080

About 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid

3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid (PubChem CID 123563080) has the molecular formula C29H25ClN2O5 and a molecular weight of 516.98 g/mol. Its IUPAC name is 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid
• PubChem CID: 123563080
• Molecular Formula: C29H25ClN2O5
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.15
• IUPAC Name: 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid
• SMILES: Cc1cc(Cl)ccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(Oc2cccc(C(=O)O)c2)cc1
• InChI: InChI=1S/C29H25ClN2O5/c1-18-14-22(30)9-12-25(18)26(16-27(31-36)21-8-13-28(33)32(2)17-21)19-6-10-23(11-7-19)37-24-5-3-4-20(15-24)29(34)35/h3-15,17,26-27H,16H2,1-2H3,(H,34,35)
• InChIKey: WSMYLAUNDFRQSS-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 97.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid?

The IUPAC name of 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid (CID 123563080) is 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid.

What is the SMILES notation for 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid?

The canonical SMILES for 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid is Cc1cc(Cl)ccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(Oc2cccc(C(=O)O)c2)cc1.

What is the InChIKey of 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid?

The InChIKey is WSMYLAUNDFRQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O5/c1-18-14-22(30)9-12-25(18)26(16-27(31-36)21-8-13-28(33)32(2)17-21)19-6-10-23(11-7-19)37-24-5-3-4-20(15-24)29(34)35/h3-15,17,26-27H,16H2,1-2H3,(H,34,35).

What are the key properties of 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid?

3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid has a molecular weight of 516.98 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid is sourced from PubChem (CID 123563080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).