2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid

C34H26F3NO9 — CID 23130236

About 2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid

2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid (PubChem CID 23130236) has the molecular formula C34H26F3NO9 and a molecular weight of 649.57 g/mol. Its IUPAC name is 2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
• PubChem CID: 23130236
• Molecular Formula: C34H26F3NO9
• Molecular Weight: 649.57 g/mol
• Exact Mass: 649.16
• IUPAC Name: 2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
• SMILES: CC(=O)Oc1cc(CC(=O)OCC(C(=O)O)(C(=O)O)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C34H26F3NO9/c1-20(39)47-28-17-21(18-29(40)46-19-33(31(42)43,32(44)45)23-7-3-2-4-8-23)11-16-27(28)38-30(41)26-10-6-5-9-25(26)22-12-14-24(15-13-22)34(35,36)37/h2-17H,18-19H2,1H3,(H,38,41)(H,42,43)(H,44,45)
• InChIKey: OHTVRYSHLPRIOB-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 156.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.57
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid?

The IUPAC name of 2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid (CID 23130236) is 2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid.

What is the SMILES notation for 2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid?

The canonical SMILES for 2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid is CC(=O)Oc1cc(CC(=O)OCC(C(=O)O)(C(=O)O)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid?

The InChIKey is OHTVRYSHLPRIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3NO9/c1-20(39)47-28-17-21(18-29(40)46-19-33(31(42)43,32(44)45)23-7-3-2-4-8-23)11-16-27(28)38-30(41)26-10-6-5-9-25(26)22-12-14-24(15-13-22)34(35,36)37/h2-17H,18-19H2,1H3,(H,38,41)(H,42,43)(H,44,45).

What are the key properties of 2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid?

2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid has a molecular weight of 649.57 g/mol, XLogP of 5.74, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid is sourced from PubChem (CID 23130236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).