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

C26H16F3N3O3 — CID 134247953

IUPAC3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one
SMILESO=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2cc(OC(F)(F)F)ccc2[nH]c1=O
InChIInChI=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+
InChIKeyJGHKDZUONWGTEW-OUKQBFOZSA-N
MW475.43 g/mol
LogP5.87
Rot. Bonds5

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 Name3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one
PubChem CID134247953
Molecular FormulaC26H16F3N3O3
Molecular Weight475.43 g/mol
Exact Mass475.11
IUPAC Name3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one
SMILESO=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2cc(OC(F)(F)F)ccc2[nH]c1=O
InChIInChI=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+
InChIKeyJGHKDZUONWGTEW-OUKQBFOZSA-N
XLogP5.87
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).