2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid

C38H37F3N2O7 — CID 89285076

About 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid

2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid (PubChem CID 89285076) has the molecular formula C38H37F3N2O7 and a molecular weight of 690.72 g/mol. Its IUPAC name is 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 89285076
• Molecular Formula: C38H37F3N2O7
• Molecular Weight: 690.72 g/mol
• Exact Mass: 690.26
• IUPAC Name: 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)cc2)cc1
• InChI: InChI=1S/C38H37F3N2O7/c1-2-3-4-5-6-22-49-32-20-14-28(15-21-32)37(48)50-33-18-10-26(11-19-33)24-43(25-34(44)45)36(47)27-12-16-31(17-13-27)42-35(46)29-8-7-9-30(23-29)38(39,40)41/h7-21,23H,2-6,22,24-25H2,1H3,(H,42,46)(H,44,45)
• InChIKey: CKOHGOMCSNMXOV-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.72
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)oxyphenyl]methyl-[4-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid (CID 89285076) is 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)cc2)cc1.

What is the InChIKey of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid?

The InChIKey is CKOHGOMCSNMXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F3N2O7/c1-2-3-4-5-6-22-49-32-20-14-28(15-21-32)37(48)50-33-18-10-26(11-19-33)24-43(25-34(44)45)36(47)27-12-16-31(17-13-27)42-35(46)29-8-7-9-30(23-29)38(39,40)41/h7-21,23H,2-6,22,24-25H2,1H3,(H,42,46)(H,44,45).

What are the key properties of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid?

2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid has a molecular weight of 690.72 g/mol, XLogP of 8.25, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 89285076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).