3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one

C24H16BrF3N2O — CID 20966809

IUPAC3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
SMILESCc1cc(-n2c(/C=C/c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1Br
InChIInChI=1S/C24H16BrF3N2O/c1-15-13-18(10-11-20(15)25)30-22(29-21-8-3-2-7-19(21)23(30)31)12-9-16-5-4-6-17(14-16)24(26,27)28/h2-14H,1H3/b12-9+
InChIKeyCRICUNRTBCQWSO-FMIVXFBMSA-N
MW485.30 g/mol
LogP6.65
Rot. Bonds3

About 3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one

3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one (PubChem CID 20966809) has the molecular formula C24H16BrF3N2O and a molecular weight of 485.30 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
PubChem CID20966809
Molecular FormulaC24H16BrF3N2O
Molecular Weight485.30 g/mol
Exact Mass484.04
IUPAC Name3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
SMILESCc1cc(-n2c(/C=C/c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1Br
InChIInChI=1S/C24H16BrF3N2O/c1-15-13-18(10-11-20(15)25)30-22(29-21-8-3-2-7-19(21)23(30)31)12-9-16-5-4-6-17(14-16)24(26,27)28/h2-14H,1H3/b12-9+
InChIKeyCRICUNRTBCQWSO-FMIVXFBMSA-N
XLogP6.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.30
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one with MolForge

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Related Compounds

3-(3,5-dimethylphenyl)-2-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
CID 20966874
3-(2-bromo-4-methylphenyl)-2-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
CID 20966868
2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 6138619
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 3096423
2-[(Z)-2-(3-bromophenyl)ethenyl]-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 20966922
2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one
CID 156587843
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566
2-[2-(3-hydroxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 67228667
2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 123892899
3-(4-bromophenyl)-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one
CID 3700273
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 2880218
3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5336410

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one (CID 20966809) is 3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one is Cc1cc(-n2c(/C=C/c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one?
The InChIKey is CRICUNRTBCQWSO-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H16BrF3N2O/c1-15-13-18(10-11-20(15)25)30-22(29-21-8-3-2-7-19(21)23(30)31)12-9-16-5-4-6-17(14-16)24(26,27)28/h2-14H,1H3/b12-9+.
What are the key properties of 3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one?
3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one has a molecular weight of 485.30 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one is sourced from PubChem (CID 20966809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).