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

C22H16ClN3O — CID 53245568

IUPAC3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN3O/c23-18-10-7-17(8-11-18)15-26-21(12-9-16-4-3-13-24-14-16)25-20-6-2-1-5-19(20)22(26)27/h1-14H,15H2/b12-9+
InChIKeyAQNDWTVLZSMOQU-FMIVXFBMSA-N
MW373.84 g/mol
LogP4.66
Rot. Bonds4

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

3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one (PubChem CID 53245568) has the molecular formula C22H16ClN3O and a molecular weight of 373.84 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
PubChem CID53245568
Molecular FormulaC22H16ClN3O
Molecular Weight373.84 g/mol
Exact Mass373.10
IUPAC Name3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN3O/c23-18-10-7-17(8-11-18)15-26-21(12-9-16-4-3-13-24-14-16)25-20-6-2-1-5-19(20)22(26)27/h1-14H,15H2/b12-9+
InChIKeyAQNDWTVLZSMOQU-FMIVXFBMSA-N
XLogP4.66
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methylphenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
CID 53245528
2-[2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 71833929
3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one
CID 53245550
3-(4-bromophenyl)-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-one
CID 92919266
2-(2-phenylethenyl)-3-(2-phenylethyl)quinazolin-4-one
CID 2940266
2-[2-(4-chlorophenyl)ethenyl]-1-[(4-chlorophenyl)methyl]benzimidazole
CID 3719210
2-[4-oxo-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-3-yl]propanamide
CID 101020923
3-(2-methoxyphenyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-one
CID 6614301
3-(2-hydroxyethyl)-2-(2-phenylethenyl)quinazolin-4-one
CID 71374590
2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one
CID 138858437
3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 135408354
3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one
CID 3849018

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one (CID 53245568) is 3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one is O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one?
The InChIKey is AQNDWTVLZSMOQU-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H16ClN3O/c23-18-10-7-17(8-11-18)15-26-21(12-9-16-4-3-13-24-14-16)25-20-6-2-1-5-19(20)22(26)27/h1-14H,15H2/b12-9+.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one?
3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one has a molecular weight of 373.84 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one is sourced from PubChem (CID 53245568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).