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

C23H17ClN2O3 — CID 20966836

IUPAC3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one
SMILESCOc1ccc(-n2c(/C=C/c3cccc(O)c3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C23H17ClN2O3/c1-29-21-11-10-16(14-19(21)24)26-22(12-9-15-5-4-6-17(27)13-15)25-20-8-3-2-7-18(20)23(26)28/h2-14,27H,1H3/b12-9+
InChIKeyICETZVDSYYULNB-FMIVXFBMSA-N
MW404.85 g/mol
LogP4.92
Rot. Bonds4

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

3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one (PubChem CID 20966836) has the molecular formula C23H17ClN2O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one
PubChem CID20966836
Molecular FormulaC23H17ClN2O3
Molecular Weight404.85 g/mol
Exact Mass404.09
IUPAC Name3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one
SMILESCOc1ccc(-n2c(/C=C/c3cccc(O)c3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C23H17ClN2O3/c1-29-21-11-10-16(14-19(21)24)26-22(12-9-15-5-4-6-17(27)13-15)25-20-8-3-2-7-18(20)23(26)28/h2-14,27H,1H3/b12-9+
InChIKeyICETZVDSYYULNB-FMIVXFBMSA-N
XLogP4.92
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
CID 20966826
2-[2-(3-hydroxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 67228667
3-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 2978952
3-(3-chloro-4-fluorophenyl)-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 20966990
3-(2,6-dichlorophenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one
CID 135436867
3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5336410
3-(3,4-dimethoxyphenyl)-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 20966993
3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one
CID 20966975
2-[2-(2-chlorophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 2900924
2-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one
CID 92967429
2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-3-phenylquinazolin-4-one
CID 31472984
2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2862994

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one (CID 20966836) is 3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one is COc1ccc(-n2c(/C=C/c3cccc(O)c3)nc3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one?
The InChIKey is ICETZVDSYYULNB-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H17ClN2O3/c1-29-21-11-10-16(14-19(21)24)26-22(12-9-15-5-4-6-17(27)13-15)25-20-8-3-2-7-18(20)23(26)28/h2-14,27H,1H3/b12-9+.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one?
3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one has a molecular weight of 404.85 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 20966836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).