5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid

C25H17F3N2O4 — CID 1278488

About 5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid

5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid (PubChem CID 1278488) has the molecular formula C25H17F3N2O4 and a molecular weight of 466.42 g/mol. Its IUPAC name is 5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid.

Molecular Properties

• Compound Name: 5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid
• PubChem CID: 1278488
• Molecular Formula: C25H17F3N2O4
• Molecular Weight: 466.42 g/mol
• Exact Mass: 466.11
• IUPAC Name: 5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid
• SMILES: N#C/C(=C/c1ccc(OCc2ccccc2)c(C(=O)O)c1)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H17F3N2O4/c26-25(27,28)19-7-4-8-20(13-19)30-23(31)18(14-29)11-17-9-10-22(21(12-17)24(32)33)34-15-16-5-2-1-3-6-16/h1-13H,15H2,(H,30,31)(H,32,33)/b18-11-
• InChIKey: XDOIKUIPMBNORI-WQRHYEAKSA-N
• XLogP: 5.53
• TPSA: 99.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.42
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid?

The IUPAC name of 5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid (CID 1278488) is 5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid.

What is the SMILES notation for 5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid?

The canonical SMILES for 5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid is N#C/C(=C/c1ccc(OCc2ccccc2)c(C(=O)O)c1)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid?

The InChIKey is XDOIKUIPMBNORI-WQRHYEAKSA-N. The full InChI is InChI=1S/C25H17F3N2O4/c26-25(27,28)19-7-4-8-20(13-19)30-23(31)18(14-29)11-17-9-10-22(21(12-17)24(32)33)34-15-16-5-2-1-3-6-16/h1-13H,15H2,(H,30,31)(H,32,33)/b18-11-.

What are the key properties of 5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid?

5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid has a molecular weight of 466.42 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 1278488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).