3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one

C21H17N3O4 — CID 3115665

IUPAC3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3NC2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H17N3O4/c1-28-17-11-9-15(10-12-17)23-20(14-5-4-6-16(13-14)24(26)27)22-19-8-3-2-7-18(19)21(23)25/h2-13,20,22H,1H3
InChIKeyGJJVEEJOFKBQFA-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.37
Rot. Bonds4

About 3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one

3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 3115665) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID3115665
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3NC2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H17N3O4/c1-28-17-11-9-15(10-12-17)23-20(14-5-4-6-16(13-14)24(26)27)22-19-8-3-2-7-18(19)21(23)25/h2-13,20,22H,1H3
InChIKeyGJJVEEJOFKBQFA-UHFFFAOYSA-N
XLogP4.37
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-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 3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one (CID 3115665) is 3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one is COc1ccc(N2C(=O)c3ccccc3NC2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is GJJVEEJOFKBQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-28-17-11-9-15(10-12-17)23-20(14-5-4-6-16(13-14)24(26)27)22-19-8-3-2-7-18(19)21(23)25/h2-13,20,22H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 375.38 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 3115665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).