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

C33H26ClF3N2O7 — CID 89284701

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

2-[[4-(2-chlorobenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 89284701) has the molecular formula C33H26ClF3N2O7 and a molecular weight of 655.03 g/mol. Its IUPAC name is 2-[[4-(2-chlorobenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(2-chlorobenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 89284701
• Molecular Formula: C33H26ClF3N2O7
• Molecular Weight: 655.03 g/mol
• Exact Mass: 654.14
• IUPAC Name: 2-[[4-(2-chlorobenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccccc4Cl)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C33H26ClF3N2O7/c1-45-25-15-10-22(27(17-25)33(35,36)37)16-29(40)38-23-11-8-21(9-12-23)31(43)39(19-30(41)42)18-20-6-13-24(14-7-20)46-32(44)26-4-2-3-5-28(26)34/h2-15,17H,16,18-19H2,1H3,(H,38,40)(H,41,42)
• InChIKey: RSXUOGSRVXZAHT-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.03
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorobenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-(2-chlorobenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 89284701) is 2-[[4-(2-chlorobenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-(2-chlorobenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccccc4Cl)cc3)cc2)c(C(F)(F)F)c1.

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

The InChIKey is RSXUOGSRVXZAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClF3N2O7/c1-45-25-15-10-22(27(17-25)33(35,36)37)16-29(40)38-23-11-8-21(9-12-23)31(43)39(19-30(41)42)18-20-6-13-24(14-7-20)46-32(44)26-4-2-3-5-28(26)34/h2-15,17H,16,18-19H2,1H3,(H,38,40)(H,41,42).

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

2-[[4-(2-chlorobenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 655.03 g/mol, XLogP of 6.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-chlorobenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 89284701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).