3-[3-[(4-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid

C31H37FN2O4 — CID 11670857

About 3-[3-[(4-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid

3-[3-[(4-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 11670857) has the molecular formula C31H37FN2O4 and a molecular weight of 520.65 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
• PubChem CID: 11670857
• Molecular Formula: C31H37FN2O4
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.27
• IUPAC Name: 3-[3-[(4-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
• SMILES: CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCc2ccc(F)cc2)c1
• InChI: InChI=1S/C31H37FN2O4/c1-3-4-5-6-7-19-33-31(37)34(2)27-10-8-9-25(21-27)28-17-13-23(14-18-30(35)36)20-29(28)38-22-24-11-15-26(32)16-12-24/h8-13,15-17,20-21H,3-7,14,18-19,22H2,1-2H3,(H,33,37)(H,35,36)
• InChIKey: VJBGFZVBTINGRN-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-[(4-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid (CID 11670857) is 3-[3-[(4-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[(4-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[(4-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCc2ccc(F)cc2)c1.

What is the InChIKey of 3-[3-[(4-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?

The InChIKey is VJBGFZVBTINGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O4/c1-3-4-5-6-7-19-33-31(37)34(2)27-10-8-9-25(21-27)28-17-13-23(14-18-30(35)36)20-29(28)38-22-24-11-15-26(32)16-12-24/h8-13,15-17,20-21H,3-7,14,18-19,22H2,1-2H3,(H,33,37)(H,35,36).

What are the key properties of 3-[3-[(4-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?

3-[3-[(4-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 520.65 g/mol, XLogP of 7.21, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11670857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).