2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one

C16H10F2N2O — CID 136721364

IUPAC2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C=C/c2ccc(F)c(F)c2)nc2ccccc12
InChIInChI=1S/C16H10F2N2O/c17-12-7-5-10(9-13(12)18)6-8-15-19-14-4-2-1-3-11(14)16(21)20-15/h1-9H,(H,19,20,21)/b8-6+
InChIKeyCTKAWWXGZCZXDX-SOFGYWHQSA-N
MW284.27 g/mol
LogP3.37
Rot. Bonds2

About 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one

2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one (PubChem CID 136721364) has the molecular formula C16H10F2N2O and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one
PubChem CID136721364
Molecular FormulaC16H10F2N2O
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C=C/c2ccc(F)c(F)c2)nc2ccccc12
InChIInChI=1S/C16H10F2N2O/c17-12-7-5-10(9-13(12)18)6-8-15-19-14-4-2-1-3-11(14)16(21)20-15/h1-9H,(H,19,20,21)/b8-6+
InChIKeyCTKAWWXGZCZXDX-SOFGYWHQSA-N
XLogP3.37
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one (CID 136721364) is 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one is O=c1[nH]c(/C=C/c2ccc(F)c(F)c2)nc2ccccc12.
What is the InChIKey of 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one?
The InChIKey is CTKAWWXGZCZXDX-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H10F2N2O/c17-12-7-5-10(9-13(12)18)6-8-15-19-14-4-2-1-3-11(14)16(21)20-15/h1-9H,(H,19,20,21)/b8-6+.
What are the key properties of 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one?
2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one has a molecular weight of 284.27 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136721364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).