3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethenyl]quinazolin-4-one

C22H15ClFN3O2 — CID 177462706

IUPAC3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethenyl]quinazolin-4-one
SMILESCc1cccc(/C(O)=C\c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C22H15ClFN3O2/c1-13-5-4-7-18(25-13)20(28)12-21-26-17-10-9-14(24)11-15(17)22(29)27(21)19-8-3-2-6-16(19)23/h2-12,28H,1H3/b20-12+
InChIKeyFJPAXJFPIARBRC-UDWIEESQSA-N
MW407.83 g/mol
LogP4.94
Rot. Bonds3

About 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethenyl]quinazolin-4-one

3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethenyl]quinazolin-4-one (PubChem CID 177462706) has the molecular formula C22H15ClFN3O2 and a molecular weight of 407.83 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethenyl]quinazolin-4-one
PubChem CID177462706
Molecular FormulaC22H15ClFN3O2
Molecular Weight407.83 g/mol
Exact Mass407.08
IUPAC Name3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethenyl]quinazolin-4-one
SMILESCc1cccc(/C(O)=C\c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C22H15ClFN3O2/c1-13-5-4-7-18(25-13)20(28)12-21-26-17-10-9-14(24)11-15(17)22(29)27(21)19-8-3-2-6-16(19)23/h2-12,28H,1H3/b20-12+
InChIKeyFJPAXJFPIARBRC-UDWIEESQSA-N
XLogP4.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one
CID 18363007
3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one
CID 10237579
3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one
CID 18362994
N-[[6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]-2-pyridinyl]methyl]-N-methylacetamide
CID 18363000
3-(2-chlorophenyl)-6-fluoro-2-(2-pyridin-2-ylethyl)quinazolin-4-one
CID 18362996
3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one;methanesulfonic acid
CID 85056745
3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one
CID 18362990
3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one
CID 173218871
3-(2-chlorophenyl)-2-[2-[6-(diethylamino)-2-methyl-1H-pyridin-2-yl]ethenyl]-6-fluoroquinazolin-4-one
CID 151413060
3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one
CID 61064406
3-(2-chlorophenyl)-6-fluoro-2-[2-hydroxy-2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]quinazolin-4-one
CID 23284570
2-[(Z)-2-[3-(2-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-1-hydroxyethenyl]-6-methylpyridine-3-carbonitrile
CID 173293775

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethenyl]quinazolin-4-one (CID 177462706) is 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethenyl]quinazolin-4-one is Cc1cccc(/C(O)=C\c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1.
What is the InChIKey of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethenyl]quinazolin-4-one?
The InChIKey is FJPAXJFPIARBRC-UDWIEESQSA-N. The full InChI is InChI=1S/C22H15ClFN3O2/c1-13-5-4-7-18(25-13)20(28)12-21-26-17-10-9-14(24)11-15(17)22(29)27(21)19-8-3-2-6-16(19)23/h2-12,28H,1H3/b20-12+.
What are the key properties of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethenyl]quinazolin-4-one?
3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethenyl]quinazolin-4-one has a molecular weight of 407.83 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 177462706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).