2-[[(2E)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoyl]amino]benzoic acid

C26H17F6NO3 — CID 87599332

About 2-[[(2E)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoyl]amino]benzoic acid

2-[[(2E)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoyl]amino]benzoic acid (PubChem CID 87599332) has the molecular formula C26H17F6NO3 and a molecular weight of 505.41 g/mol. Its IUPAC name is 2-[[(2E)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2E)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoyl]amino]benzoic acid
• PubChem CID: 87599332
• Molecular Formula: C26H17F6NO3
• Molecular Weight: 505.41 g/mol
• Exact Mass: 505.11
• IUPAC Name: 2-[[(2E)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoyl]amino]benzoic acid
• SMILES: O=C(/C=C/C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C26H17F6NO3/c27-25(28,29)18-12-8-16(9-13-18)20(17-10-14-19(15-11-17)26(30,31)32)5-3-7-23(34)33-22-6-2-1-4-21(22)24(35)36/h1-15H,(H,33,34)(H,35,36)/b7-3+
• InChIKey: IWTOVVQYLSENIH-XVNBXDOJSA-N
• XLogP: 7.05
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoyl]amino]benzoic acid?

The IUPAC name of 2-[[(2E)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoyl]amino]benzoic acid (CID 87599332) is 2-[[(2E)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoyl]amino]benzoic acid.

What is the SMILES notation for 2-[[(2E)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoyl]amino]benzoic acid?

The canonical SMILES for 2-[[(2E)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoyl]amino]benzoic acid is O=C(/C=C/C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)Nc1ccccc1C(=O)O.

What is the InChIKey of 2-[[(2E)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoyl]amino]benzoic acid?

The InChIKey is IWTOVVQYLSENIH-XVNBXDOJSA-N. The full InChI is InChI=1S/C26H17F6NO3/c27-25(28,29)18-12-8-16(9-13-18)20(17-10-14-19(15-11-17)26(30,31)32)5-3-7-23(34)33-22-6-2-1-4-21(22)24(35)36/h1-15H,(H,33,34)(H,35,36)/b7-3+.

What are the key properties of 2-[[(2E)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoyl]amino]benzoic acid?

2-[[(2E)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoyl]amino]benzoic acid has a molecular weight of 505.41 g/mol, XLogP of 7.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2E)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoyl]amino]benzoic acid is sourced from PubChem (CID 87599332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).