3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one

C23H16ClFN2O2 — CID 20966975

IUPAC3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one
SMILESCOc1ccc(Cl)cc1-n1c(/C=C/c2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H16ClFN2O2/c1-29-21-11-10-16(24)14-20(21)27-22(12-9-15-5-4-6-17(25)13-15)26-19-8-3-2-7-18(19)23(27)28/h2-14H,1H3/b12-9+
InChIKeyJGHMSKXIJBDCIW-FMIVXFBMSA-N
MW406.84 g/mol
LogP5.36
Rot. Bonds4

About 3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one

3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one (PubChem CID 20966975) has the molecular formula C23H16ClFN2O2 and a molecular weight of 406.84 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one
PubChem CID20966975
Molecular FormulaC23H16ClFN2O2
Molecular Weight406.84 g/mol
Exact Mass406.09
IUPAC Name3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one
SMILESCOc1ccc(Cl)cc1-n1c(/C=C/c2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H16ClFN2O2/c1-29-21-11-10-16(24)14-20(21)27-22(12-9-15-5-4-6-17(25)13-15)26-19-8-3-2-7-18(19)23(27)28/h2-14H,1H3/b12-9+
InChIKeyJGHMSKXIJBDCIW-FMIVXFBMSA-N
XLogP5.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-2-[(Z)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
CID 20966914
3-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 2978952
2-[(Z)-2-(3-bromophenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 92912522
2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one
CID 86771450
3-(4-chloro-2-methylphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 20966750
3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
CID 20966826
3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one
CID 20966836
3-(3-chloro-4-fluorophenyl)-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 20966990
2-[(Z)-2-(2-chlorophenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 7334797
2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 3749691
3-(2-methoxyphenyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-one
CID 6614301
3-(2,6-dichlorophenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one
CID 135436867

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one (CID 20966975) is 3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one is COc1ccc(Cl)cc1-n1c(/C=C/c2cccc(F)c2)nc2ccccc2c1=O.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one?
The InChIKey is JGHMSKXIJBDCIW-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H16ClFN2O2/c1-29-21-11-10-16(24)14-20(21)27-22(12-9-15-5-4-6-17(25)13-15)26-19-8-3-2-7-18(19)23(27)28/h2-14H,1H3/b12-9+.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one?
3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one has a molecular weight of 406.84 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 20966975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).