2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C22H14F3N3O — CID 6138619

IUPAC2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccncc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H14F3N3O/c23-22(24,25)16-4-3-5-17(14-16)28-20(9-8-15-10-12-26-13-11-15)27-19-7-2-1-6-18(19)21(28)29/h1-14H/b9-8+
InChIKeyKSYHTULSSYUHML-CMDGGOBGSA-N
MW393.37 g/mol
LogP4.97
Rot. Bonds3

About 2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 6138619) has the molecular formula C22H14F3N3O and a molecular weight of 393.37 g/mol. Its IUPAC name is 2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID6138619
Molecular FormulaC22H14F3N3O
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Name2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccncc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H14F3N3O/c23-22(24,25)16-4-3-5-17(14-16)28-20(9-8-15-10-12-26-13-11-15)27-19-7-2-1-6-18(19)21(28)29/h1-14H/b9-8+
InChIKeyKSYHTULSSYUHML-CMDGGOBGSA-N
XLogP4.97
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 3096423
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
3-[2-(trifluoromethyl)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
CID 3525240
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
2-[2-(4-hydroxyphenyl)ethenyl]-3-naphthalen-2-ylquinazolin-4-one
CID 3776041
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
2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 92522255
3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 71819828

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 6138619) is 2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(/C=C/c2ccncc2)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is KSYHTULSSYUHML-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H14F3N3O/c23-22(24,25)16-4-3-5-17(14-16)28-20(9-8-15-10-12-26-13-11-15)27-19-7-2-1-6-18(19)21(28)29/h1-14H/b9-8+.
What are the key properties of 2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 393.37 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 6138619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).