3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid

C32H37NO8 — CID 54764892

About 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid

3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid (PubChem CID 54764892) has the molecular formula C32H37NO8 and a molecular weight of 563.65 g/mol. Its IUPAC name is 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid
• PubChem CID: 54764892
• Molecular Formula: C32H37NO8
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.25
• IUPAC Name: 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(OC)cc3)C(=O)O)cc2OC)cc1
• InChI: InChI=1S/C32H37NO8/c1-4-5-6-7-8-19-40-26-16-12-24(13-17-26)32(37)41-28-18-9-22(21-29(28)39-3)20-27(31(35)36)33-30(34)23-10-14-25(38-2)15-11-23/h9-18,21,27H,4-8,19-20H2,1-3H3,(H,33,34)(H,35,36)
• InChIKey: ZEOJHNIGWRTCCV-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid?

The IUPAC name of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid (CID 54764892) is 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid.

What is the SMILES notation for 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid?

The canonical SMILES for 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(OC)cc3)C(=O)O)cc2OC)cc1.

What is the InChIKey of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid?

The InChIKey is ZEOJHNIGWRTCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO8/c1-4-5-6-7-8-19-40-26-16-12-24(13-17-26)32(37)41-28-18-9-22(21-29(28)39-3)20-27(31(35)36)33-30(34)23-10-14-25(38-2)15-11-23/h9-18,21,27H,4-8,19-20H2,1-3H3,(H,33,34)(H,35,36).

What are the key properties of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid?

3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid has a molecular weight of 563.65 g/mol, XLogP of 5.70, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 54764892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).