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

C23H16ClFN2O2 — CID 20966826

IUPAC3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
SMILESCOc1ccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C23H16ClFN2O2/c1-29-21-12-11-17(14-19(21)24)27-22(13-8-15-6-9-16(25)10-7-15)26-20-5-3-2-4-18(20)23(27)28/h2-14H,1H3/b13-8+
InChIKeyHQZKBSVRJUQUPD-MDWZMJQESA-N
MW406.84 g/mol
LogP5.36
Rot. Bonds4

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

3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one (PubChem CID 20966826) has the molecular formula C23H16ClFN2O2 and a molecular weight of 406.84 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
PubChem CID20966826
Molecular FormulaC23H16ClFN2O2
Molecular Weight406.84 g/mol
Exact Mass406.09
IUPAC Name3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
SMILESCOc1ccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C23H16ClFN2O2/c1-29-21-12-11-17(14-19(21)24)27-22(13-8-15-6-9-16(25)10-7-15)26-20-5-3-2-4-18(20)23(27)28/h2-14H,1H3/b13-8+
InChIKeyHQZKBSVRJUQUPD-MDWZMJQESA-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-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(3-hydroxyphenyl)ethenyl]quinazolin-4-one
CID 20966836
3-(5-chloro-2-methoxyphenyl)-2-[(Z)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
CID 20966914
3-(3-chloro-4-fluorophenyl)-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 20966990
3-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 2978952
2-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(4-hydroxyphenyl)quinazolin-4-one
CID 92955316
3-(3-aminophenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
CID 78322132
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
2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-3-phenylquinazolin-4-one
CID 31472984
3-(5-chloro-2-methoxyphenyl)-2-[(E)-2-(3-fluorophenyl)ethenyl]quinazolin-4-one
CID 20966975
2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 92522255
2-[2-(2-chlorophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 2900924

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one (CID 20966826) is 3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one is COc1ccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one?
The InChIKey is HQZKBSVRJUQUPD-MDWZMJQESA-N. The full InChI is InChI=1S/C23H16ClFN2O2/c1-29-21-12-11-17(14-19(21)24)27-22(13-8-15-6-9-16(25)10-7-15)26-20-5-3-2-4-18(20)23(27)28/h2-14H,1H3/b13-8+.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one?
3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-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-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 20966826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).