2-(3,4-dihydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-2H-quinazolin-4-one

C22H20N2O4 — CID 42937123

IUPAC2-(3,4-dihydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-2H-quinazolin-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3N(C)C2c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C22H20N2O4/c1-23-18-6-4-3-5-17(18)22(27)24(15-8-10-16(28-2)11-9-15)21(23)14-7-12-19(25)20(26)13-14/h3-13,21,25-26H,1-2H3
InChIKeyFRHZKVYYSAFBHY-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.90
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-2H-quinazolin-4-one

2-(3,4-dihydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-2H-quinazolin-4-one (PubChem CID 42937123) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-2H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-2H-quinazolin-4-one
PubChem CID42937123
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name2-(3,4-dihydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-2H-quinazolin-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3N(C)C2c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C22H20N2O4/c1-23-18-6-4-3-5-17(18)22(27)24(15-8-10-16(28-2)11-9-15)21(23)14-7-12-19(25)20(26)13-14/h3-13,21,25-26H,1-2H3
InChIKeyFRHZKVYYSAFBHY-UHFFFAOYSA-N
XLogP3.90
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-(3,4-dihydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-2H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-2H-quinazolin-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-2H-quinazolin-4-one (CID 42937123) is 2-(3,4-dihydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-2H-quinazolin-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-2H-quinazolin-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-2H-quinazolin-4-one is COc1ccc(N2C(=O)c3ccccc3N(C)C2c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-2H-quinazolin-4-one?
The InChIKey is FRHZKVYYSAFBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-23-18-6-4-3-5-17(18)22(27)24(15-8-10-16(28-2)11-9-15)21(23)14-7-12-19(25)20(26)13-14/h3-13,21,25-26H,1-2H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-2H-quinazolin-4-one?
2-(3,4-dihydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-2H-quinazolin-4-one has a molecular weight of 376.41 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-2H-quinazolin-4-one is sourced from PubChem (CID 42937123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).