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

C22H17N3O — CID 53245550

IUPAC3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccncc2)n1Cc1ccccc1
InChIInChI=1S/C22H17N3O/c26-22-19-8-4-5-9-20(19)24-21(11-10-17-12-14-23-15-13-17)25(22)16-18-6-2-1-3-7-18/h1-15H,16H2/b11-10+
InChIKeyBSENHPAZUACFFO-ZHACJKMWSA-N
MW339.40 g/mol
LogP4.01
Rot. Bonds4

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

3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one (PubChem CID 53245550) has the molecular formula C22H17N3O and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one
PubChem CID53245550
Molecular FormulaC22H17N3O
Molecular Weight339.40 g/mol
Exact Mass339.14
IUPAC Name3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccncc2)n1Cc1ccccc1
InChIInChI=1S/C22H17N3O/c26-22-19-8-4-5-9-20(19)24-21(11-10-17-12-14-23-15-13-17)25(22)16-18-6-2-1-3-7-18/h1-15H,16H2/b11-10+
InChIKeyBSENHPAZUACFFO-ZHACJKMWSA-N
XLogP4.01
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one (CID 53245550) is 3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one is O=c1c2ccccc2nc(/C=C/c2ccncc2)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one?
The InChIKey is BSENHPAZUACFFO-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H17N3O/c26-22-19-8-4-5-9-20(19)24-21(11-10-17-12-14-23-15-13-17)25(22)16-18-6-2-1-3-7-18/h1-15H,16H2/b11-10+.
What are the key properties of 3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one?
3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one has a molecular weight of 339.40 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one is sourced from PubChem (CID 53245550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).