2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one

C23H18N2O3 — CID 2880218

IUPAC2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(C=Cc3ccc(O)c(O)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H18N2O3/c1-15-6-10-17(11-7-15)25-22(13-9-16-8-12-20(26)21(27)14-16)24-19-5-3-2-4-18(19)23(25)28/h2-14,26-27H,1H3
InChIKeyRTNBTVJLWWCHNK-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.28
Rot. Bonds3

About 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one

2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one (PubChem CID 2880218) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
PubChem CID2880218
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(C=Cc3ccc(O)c(O)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H18N2O3/c1-15-6-10-17(11-7-15)25-22(13-9-16-8-12-20(26)21(27)14-16)24-19-5-3-2-4-18(19)23(25)28/h2-14,26-27H,1H3
InChIKeyRTNBTVJLWWCHNK-UHFFFAOYSA-N
XLogP4.28
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.28
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-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)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-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one (CID 2880218) is 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one is Cc1ccc(-n2c(C=Cc3ccc(O)c(O)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one?
The InChIKey is RTNBTVJLWWCHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c1-15-6-10-17(11-7-15)25-22(13-9-16-8-12-20(26)21(27)14-16)24-19-5-3-2-4-18(19)23(25)28/h2-14,26-27H,1H3.
What are the key properties of 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one?
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one has a molecular weight of 370.41 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 2880218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).