5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid

C29H27FN2O3 — CID 162230449

About 5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid

5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid (PubChem CID 162230449) has the molecular formula C29H27FN2O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is 5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
• PubChem CID: 162230449
• Molecular Formula: C29H27FN2O3
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.20
• IUPAC Name: 5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
• SMILES: C[C@@H](CC(=O)c1ccc2nc(CCCCC(=O)O)c(-c3ccccc3)nc2c1)c1ccc(F)cc1
• InChI: InChI=1S/C29H27FN2O3/c1-19(20-11-14-23(30)15-12-20)17-27(33)22-13-16-24-26(18-22)32-29(21-7-3-2-4-8-21)25(31-24)9-5-6-10-28(34)35/h2-4,7-8,11-16,18-19H,5-6,9-10,17H2,1H3,(H,34,35)/t19-/m0/s1
• InChIKey: ZVIROKBYGAITAN-IBGZPJMESA-N
• XLogP: 6.61
• TPSA: 80.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?

The IUPAC name of 5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid (CID 162230449) is 5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid.

What is the SMILES notation for 5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?

The canonical SMILES for 5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid is C[C@@H](CC(=O)c1ccc2nc(CCCCC(=O)O)c(-c3ccccc3)nc2c1)c1ccc(F)cc1.

What is the InChIKey of 5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?

The InChIKey is ZVIROKBYGAITAN-IBGZPJMESA-N. The full InChI is InChI=1S/C29H27FN2O3/c1-19(20-11-14-23(30)15-12-20)17-27(33)22-13-16-24-26(18-22)32-29(21-7-3-2-4-8-21)25(31-24)9-5-6-10-28(34)35/h2-4,7-8,11-16,18-19H,5-6,9-10,17H2,1H3,(H,34,35)/t19-/m0/s1.

What are the key properties of 5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?

5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid has a molecular weight of 470.54 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 162230449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).