2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one

C25H21FN2O3 — CID 20966989

IUPAC2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
SMILESCOc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)c1OC
InChIInChI=1S/C25H21FN2O3/c1-16-11-13-18(15-20(16)26)28-23(27-21-9-5-4-8-19(21)25(28)29)14-12-17-7-6-10-22(30-2)24(17)31-3/h4-15H,1-3H3/b14-12+
InChIKeyAKJDQFYXOSVUIG-WYMLVPIESA-N
MW416.45 g/mol
LogP5.02
Rot. Bonds5

About 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one

2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one (PubChem CID 20966989) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
PubChem CID20966989
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
SMILESCOc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)c1OC
InChIInChI=1S/C25H21FN2O3/c1-16-11-13-18(15-20(16)26)28-23(27-21-9-5-4-8-19(21)25(28)29)14-12-17-7-6-10-22(30-2)24(17)31-3/h4-15H,1-3H3/b14-12+
InChIKeyAKJDQFYXOSVUIG-WYMLVPIESA-N
XLogP5.02
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chloro-4-fluorophenyl)-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 20966990
3-(3,4-dimethoxyphenyl)-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 20966993
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one
CID 20966987
2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2862994
3-(3,5-dimethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one
CID 136507453
3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
CID 20966826
2-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one
CID 92967429
2-[2-(2-hydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 632826
3-(3-ethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one
CID 136648633
2-[2-(2-chlorophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 2900924
2-[(Z)-2-(2-chlorophenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 7334797
3-(4-chlorophenyl)-2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinazolin-4-one
CID 143457841

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one (CID 20966989) is 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one is COc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)c1OC.
What is the InChIKey of 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
The InChIKey is AKJDQFYXOSVUIG-WYMLVPIESA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-16-11-13-18(15-20(16)26)28-23(27-21-9-5-4-8-19(21)25(28)29)14-12-17-7-6-10-22(30-2)24(17)31-3/h4-15H,1-3H3/b14-12+.
What are the key properties of 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one has a molecular weight of 416.45 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 20966989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).