2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetyl]amino]benzoyl]amino]acetic acid

C36H31F3N4O7 — CID 126690470

About 2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetyl]amino]benzoyl]amino]acetic acid

2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 126690470) has the molecular formula C36H31F3N4O7 and a molecular weight of 688.66 g/mol. Its IUPAC name is 2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 126690470
• Molecular Formula: C36H31F3N4O7
• Molecular Weight: 688.66 g/mol
• Exact Mass: 688.21
• IUPAC Name: 2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetyl]amino]benzoyl]amino]acetic acid
• SMILES: COC1C=CC(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccccc4-n4ccnc4)cc3)cc2)=C(C(F)(F)F)C1
• InChI: InChI=1S/C36H31F3N4O7/c1-49-28-15-10-25(30(19-28)36(37,38)39)18-32(44)41-26-11-8-24(9-12-26)34(47)43(21-33(45)46)20-23-6-13-27(14-7-23)50-35(48)29-4-2-3-5-31(29)42-17-16-40-22-42/h2-17,22,28H,18-21H2,1H3,(H,41,44)(H,45,46)
• InChIKey: AWWLRLWHLQQKNQ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetyl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetyl]amino]benzoyl]amino]acetic acid (CID 126690470) is 2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetyl]amino]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetyl]amino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetyl]amino]benzoyl]amino]acetic acid is COC1C=CC(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccccc4-n4ccnc4)cc3)cc2)=C(C(F)(F)F)C1.

What is the InChIKey of 2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetyl]amino]benzoyl]amino]acetic acid?

The InChIKey is AWWLRLWHLQQKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N4O7/c1-49-28-15-10-25(30(19-28)36(37,38)39)18-32(44)41-26-11-8-24(9-12-26)34(47)43(21-33(45)46)20-23-6-13-27(14-7-23)50-35(48)29-4-2-3-5-31(29)42-17-16-40-22-42/h2-17,22,28H,18-21H2,1H3,(H,41,44)(H,45,46).

What are the key properties of 2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetyl]amino]benzoyl]amino]acetic acid?

2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 688.66 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 126690470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).