2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C24H15F3N2O3 — CID 3096423

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C=Cc2ccc3c(c2)OCO3)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H15F3N2O3/c25-24(26,27)16-4-3-5-17(13-16)29-22(28-19-7-2-1-6-18(19)23(29)30)11-9-15-8-10-20-21(12-15)32-14-31-20/h1-13H,14H2
InChIKeyGXHQSPWKQRQHDT-UHFFFAOYSA-N
MW436.39 g/mol
LogP5.30
Rot. Bonds3

About 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 3096423) has the molecular formula C24H15F3N2O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID3096423
Molecular FormulaC24H15F3N2O3
Molecular Weight436.39 g/mol
Exact Mass436.10
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C=Cc2ccc3c(c2)OCO3)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H15F3N2O3/c25-24(26,27)16-4-3-5-17(13-16)29-22(28-19-7-2-1-6-18(19)23(29)30)11-9-15-8-10-20-21(12-15)32-14-31-20/h1-13H,14H2
InChIKeyGXHQSPWKQRQHDT-UHFFFAOYSA-N
XLogP5.30
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
CID 3135733
2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 6138619
3-(3,5-dimethylphenyl)-2-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
CID 20966874
2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 123892899
3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
CID 20966809
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one
CID 118734930
3-[2-(trifluoromethyl)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
CID 3525240
2-[2-(3-hydroxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 67228667
3-(2-bromo-4-methylphenyl)-2-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
CID 20966868
3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 71819828
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566
3-(3-aminophenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
CID 78322132

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 3096423) is 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(C=Cc2ccc3c(c2)OCO3)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is GXHQSPWKQRQHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O3/c25-24(26,27)16-4-3-5-17(13-16)29-22(28-19-7-2-1-6-18(19)23(29)30)11-9-15-8-10-20-21(12-15)32-14-31-20/h1-13H,14H2.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 436.39 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 3096423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).