2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

C41H43F3N2O9 — CID 89284817

About 2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 89284817) has the molecular formula C41H43F3N2O9 and a molecular weight of 764.79 g/mol. Its IUPAC name is 2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 89284817
• Molecular Formula: C41H43F3N2O9
• Molecular Weight: 764.79 g/mol
• Exact Mass: 764.29
• IUPAC Name: 2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4C(F)(F)F)cc3)cc2OC)cc1
• InChI: InChI=1S/C41H43F3N2O9/c1-4-5-6-7-8-21-54-32-17-12-29(13-18-32)40(51)55-35-20-9-27(22-36(35)53-3)25-46(26-38(48)49)39(50)28-10-15-31(16-11-28)45-37(47)23-30-14-19-33(52-2)24-34(30)41(42,43)44/h9-20,22,24H,4-8,21,23,25-26H2,1-3H3,(H,45,47)(H,48,49)
• InChIKey: IVEQLHVVRRPVIB-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.79
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 89284817) is 2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4C(F)(F)F)cc3)cc2OC)cc1.

What is the InChIKey of 2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The InChIKey is IVEQLHVVRRPVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F3N2O9/c1-4-5-6-7-8-21-54-32-17-12-29(13-18-32)40(51)55-35-20-9-27(22-36(35)53-3)25-46(26-38(48)49)39(50)28-10-15-31(16-11-28)45-37(47)23-30-14-19-33(52-2)24-34(30)41(42,43)44/h9-20,22,24H,4-8,21,23,25-26H2,1-3H3,(H,45,47)(H,48,49).

What are the key properties of 2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 764.79 g/mol, XLogP of 8.20, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 89284817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).