3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one

C23H19ClN2O3 — CID 46083232

IUPAC3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one
SMILESCOc1cc(OC)cc(-c2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H19ClN2O3/c1-28-18-11-16(12-19(13-18)29-2)22-25-21-6-4-3-5-20(21)23(27)26(22)14-15-7-9-17(24)10-8-15/h3-13H,14H2,1-2H3
InChIKeyWWWKYJJVUKKRMI-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.78
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one

3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one (PubChem CID 46083232) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one
PubChem CID46083232
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC Name3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one
SMILESCOc1cc(OC)cc(-c2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H19ClN2O3/c1-28-18-11-16(12-19(13-18)29-2)22-25-21-6-4-3-5-20(21)23(27)26(22)14-15-7-9-17(24)10-8-15/h3-13H,14H2,1-2H3
InChIKeyWWWKYJJVUKKRMI-UHFFFAOYSA-N
XLogP4.78
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one (CID 46083232) is 3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one is COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one?
The InChIKey is WWWKYJJVUKKRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-28-18-11-16(12-19(13-18)29-2)22-25-21-6-4-3-5-20(21)23(27)26(22)14-15-7-9-17(24)10-8-15/h3-13H,14H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one?
3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one has a molecular weight of 406.87 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 46083232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).