(E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid

C31H36N2O4 — CID 11605749

About (E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid

(E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid (PubChem CID 11605749) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is (E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid
• PubChem CID: 11605749
• Molecular Formula: C31H36N2O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.27
• IUPAC Name: (E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid
• SMILES: CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C/C(=O)O)cc2OCc2ccccc2)c1
• InChI: InChI=1S/C31H36N2O4/c1-3-4-5-6-10-20-32-31(36)33(2)27-15-11-14-26(22-27)28-18-16-24(17-19-30(34)35)21-29(28)37-23-25-12-8-7-9-13-25/h7-9,11-19,21-22H,3-6,10,20,23H2,1-2H3,(H,32,36)(H,34,35)/b19-17+
• InChIKey: PYBCQOGVFGJATI-HTXNQAPBSA-N
• XLogP: 7.15
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid (CID 11605749) is (E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C/C(=O)O)cc2OCc2ccccc2)c1.

What is the InChIKey of (E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid?

The InChIKey is PYBCQOGVFGJATI-HTXNQAPBSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-3-4-5-6-10-20-32-31(36)33(2)27-15-11-14-26(22-27)28-18-16-24(17-19-30(34)35)21-29(28)37-23-25-12-8-7-9-13-25/h7-9,11-19,21-22H,3-6,10,20,23H2,1-2H3,(H,32,36)(H,34,35)/b19-17+.

What are the key properties of (E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid?

(E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid has a molecular weight of 500.64 g/mol, XLogP of 7.15, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11605749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).