4-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid

C45H43F3N2O8 — CID 89284777

About 4-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid

4-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid (PubChem CID 89284777) has the molecular formula C45H43F3N2O8 and a molecular weight of 796.84 g/mol. Its IUPAC name is 4-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid
• PubChem CID: 89284777
• Molecular Formula: C45H43F3N2O8
• Molecular Weight: 796.84 g/mol
• Exact Mass: 796.30
• IUPAC Name: 4-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4C(F)(F)F)cc3)c3ccc(C(=O)O)cc3)cc2)cc1
• InChI: InChI=1S/C45H43F3N2O8/c1-3-4-5-6-7-26-57-37-23-14-33(15-24-37)44(55)58-38-21-8-30(9-22-38)29-50(36-19-12-32(13-20-36)43(53)54)42(52)31-10-17-35(18-11-31)49-41(51)27-34-16-25-39(56-2)28-40(34)45(46,47)48/h8-25,28H,3-7,26-27,29H2,1-2H3,(H,49,51)(H,53,54)
• InChIKey: GUPOVSUXWJLCME-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.84
LogP ≤ 5	10.01
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 4-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid?

The IUPAC name of 4-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid (CID 89284777) is 4-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid?

The canonical SMILES for 4-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4C(F)(F)F)cc3)c3ccc(C(=O)O)cc3)cc2)cc1.

What is the InChIKey of 4-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid?

The InChIKey is GUPOVSUXWJLCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43F3N2O8/c1-3-4-5-6-7-26-57-37-23-14-33(15-24-37)44(55)58-38-21-8-30(9-22-38)29-50(36-19-12-32(13-20-36)43(53)54)42(52)31-10-17-35(18-11-31)49-41(51)27-34-16-25-39(56-2)28-40(34)45(46,47)48/h8-25,28H,3-7,26-27,29H2,1-2H3,(H,49,51)(H,53,54).

What are the key properties of 4-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid?

4-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid has a molecular weight of 796.84 g/mol, XLogP of 10.01, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 89284777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).