3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one

C26H16F3N3O3 — CID 134247953

About 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one

3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one (PubChem CID 134247953) has the molecular formula C26H16F3N3O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one
• PubChem CID: 134247953
• Molecular Formula: C26H16F3N3O3
• Molecular Weight: 475.43 g/mol
• Exact Mass: 475.11
• IUPAC Name: 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one
• SMILES: O=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2cc(OC(F)(F)F)ccc2[nH]c1=O
• InChI: InChI=1S/C26H16F3N3O3/c27-26(28,29)35-16-10-11-18-17(14-16)23(15-6-2-1-3-7-15)24(25(34)32-18)21(33)12-13-22-30-19-8-4-5-9-20(19)31-22/h1-14H,(H,30,31)(H,32,34)/b13-12+
• InChIKey: JGHKDZUONWGTEW-OUKQBFOZSA-N
• XLogP: 5.87
• TPSA: 87.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.43
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one?

The IUPAC name of 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one (CID 134247953) is 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one.

What is the SMILES notation for 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one?

The canonical SMILES for 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one is O=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2cc(OC(F)(F)F)ccc2[nH]c1=O.

What is the InChIKey of 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one?

The InChIKey is JGHKDZUONWGTEW-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H16F3N3O3/c27-26(28,29)35-16-10-11-18-17(14-16)23(15-6-2-1-3-7-15)24(25(34)32-18)21(33)12-13-22-30-19-8-4-5-9-20(19)31-22/h1-14H,(H,30,31)(H,32,34)/b13-12+.

What are the key properties of 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one?

3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one has a molecular weight of 475.43 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one is sourced from PubChem (CID 134247953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).