2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid

C36H28F3N3O7 — CID 71488691

About 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid (PubChem CID 71488691) has the molecular formula C36H28F3N3O7 and a molecular weight of 671.63 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid
• PubChem CID: 71488691
• Molecular Formula: C36H28F3N3O7
• Molecular Weight: 671.63 g/mol
• Exact Mass: 671.19
• IUPAC Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc5ncccc5c4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C36H28F3N3O7/c1-48-29-14-8-24(30(19-29)36(37,38)39)18-32(43)41-27-10-6-23(7-11-27)34(46)42(21-33(44)45)20-22-4-12-28(13-5-22)49-35(47)26-9-15-31-25(17-26)3-2-16-40-31/h2-17,19H,18,20-21H2,1H3,(H,41,43)(H,44,45)
• InChIKey: FIROKDOHTJLDTL-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.63
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid (CID 71488691) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc5ncccc5c4)cc3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid?

The InChIKey is FIROKDOHTJLDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F3N3O7/c1-48-29-14-8-24(30(19-29)36(37,38)39)18-32(43)41-27-10-6-23(7-11-27)34(46)42(21-33(44)45)20-22-4-12-28(13-5-22)49-35(47)26-9-15-31-25(17-26)3-2-16-40-31/h2-17,19H,18,20-21H2,1H3,(H,41,43)(H,44,45).

What are the key properties of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid?

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid has a molecular weight of 671.63 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 71488691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).