(5Z)-5-benzylidene-2-[(E)-2-phenylethenyl]-3-[3-(trifluoromethyl)phenyl]imidazol-4-one

C25H17F3N2O — CID 177431241

IUPAC(5Z)-5-benzylidene-2-[(E)-2-phenylethenyl]-3-[3-(trifluoromethyl)phenyl]imidazol-4-one
SMILESO=C1/C(=C/c2ccccc2)N=C(/C=C/c2ccccc2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H17F3N2O/c26-25(27,28)20-12-7-13-21(17-20)30-23(15-14-18-8-3-1-4-9-18)29-22(24(30)31)16-19-10-5-2-6-11-19/h1-17H/b15-14+,22-16-
InChIKeyAPGLNDROTLIGNW-CWTLDBBMSA-N
MW418.42 g/mol
LogP6.20
Rot. Bonds4

About (5Z)-5-benzylidene-2-[(E)-2-phenylethenyl]-3-[3-(trifluoromethyl)phenyl]imidazol-4-one

(5Z)-5-benzylidene-2-[(E)-2-phenylethenyl]-3-[3-(trifluoromethyl)phenyl]imidazol-4-one (PubChem CID 177431241) has the molecular formula C25H17F3N2O and a molecular weight of 418.42 g/mol. Its IUPAC name is (5Z)-5-benzylidene-2-[(E)-2-phenylethenyl]-3-[3-(trifluoromethyl)phenyl]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-2-[(E)-2-phenylethenyl]-3-[3-(trifluoromethyl)phenyl]imidazol-4-one
PubChem CID177431241
Molecular FormulaC25H17F3N2O
Molecular Weight418.42 g/mol
Exact Mass418.13
IUPAC Name(5Z)-5-benzylidene-2-[(E)-2-phenylethenyl]-3-[3-(trifluoromethyl)phenyl]imidazol-4-one
SMILESO=C1/C(=C/c2ccccc2)N=C(/C=C/c2ccccc2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H17F3N2O/c26-25(27,28)20-12-7-13-21(17-20)30-23(15-14-18-8-3-1-4-9-18)29-22(24(30)31)16-19-10-5-2-6-11-19/h1-17H/b15-14+,22-16-
InChIKeyAPGLNDROTLIGNW-CWTLDBBMSA-N
XLogP6.20
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-benzylidene-2-phenyl-3-[3-(trifluoromethyl)phenyl]imidazol-4-one
CID 46496778
5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
CID 3921890
5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one
CID 4060854
(4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 5441504
3-phenyl-5-(2-phenylethenyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 3688363
(5E)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2290352
(5Z)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126356281
3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
CID 3397936
1-[(E)-2-phenylethenyl]-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 56950894
2-methyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 85256405
(4E)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 121002509
(5Z)-5-[(4-hydroxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 5498118

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-2-[(E)-2-phenylethenyl]-3-[3-(trifluoromethyl)phenyl]imidazol-4-one?
The IUPAC name of (5Z)-5-benzylidene-2-[(E)-2-phenylethenyl]-3-[3-(trifluoromethyl)phenyl]imidazol-4-one (CID 177431241) is (5Z)-5-benzylidene-2-[(E)-2-phenylethenyl]-3-[3-(trifluoromethyl)phenyl]imidazol-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-2-[(E)-2-phenylethenyl]-3-[3-(trifluoromethyl)phenyl]imidazol-4-one?
The canonical SMILES for (5Z)-5-benzylidene-2-[(E)-2-phenylethenyl]-3-[3-(trifluoromethyl)phenyl]imidazol-4-one is O=C1/C(=C/c2ccccc2)N=C(/C=C/c2ccccc2)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (5Z)-5-benzylidene-2-[(E)-2-phenylethenyl]-3-[3-(trifluoromethyl)phenyl]imidazol-4-one?
The InChIKey is APGLNDROTLIGNW-CWTLDBBMSA-N. The full InChI is InChI=1S/C25H17F3N2O/c26-25(27,28)20-12-7-13-21(17-20)30-23(15-14-18-8-3-1-4-9-18)29-22(24(30)31)16-19-10-5-2-6-11-19/h1-17H/b15-14+,22-16-.
What are the key properties of (5Z)-5-benzylidene-2-[(E)-2-phenylethenyl]-3-[3-(trifluoromethyl)phenyl]imidazol-4-one?
(5Z)-5-benzylidene-2-[(E)-2-phenylethenyl]-3-[3-(trifluoromethyl)phenyl]imidazol-4-one has a molecular weight of 418.42 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-2-[(E)-2-phenylethenyl]-3-[3-(trifluoromethyl)phenyl]imidazol-4-one is sourced from PubChem (CID 177431241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).