(4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate

C32H26FN3O6 — CID 142008366

IUPAC(4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate
SMILESC=Cc1ccc(CC2c3ccccc3N(Cc3ccc(OC)cc3)C(=O)N2C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C32H26FN3O6/c1-3-23-11-8-22(18-28(23)33)19-30-27-6-4-5-7-29(27)34(20-21-9-14-25(41-2)15-10-21)31(37)35(30)32(38)42-26-16-12-24(13-17-26)36(39)40/h3-18,30H,1,19-20H2,2H3
InChIKeyQPXYQFCQHGBEAC-UHFFFAOYSA-N
MW567.57 g/mol
LogP7.31
Rot. Bonds8

About (4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate

(4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate (PubChem CID 142008366) has the molecular formula C32H26FN3O6 and a molecular weight of 567.57 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate
PubChem CID142008366
Molecular FormulaC32H26FN3O6
Molecular Weight567.57 g/mol
Exact Mass567.18
IUPAC Name(4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate
SMILESC=Cc1ccc(CC2c3ccccc3N(Cc3ccc(OC)cc3)C(=O)N2C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C32H26FN3O6/c1-3-23-11-8-22(18-28(23)33)19-30-27-6-4-5-7-29(27)34(20-21-9-14-25(41-2)15-10-21)31(37)35(30)32(38)42-26-16-12-24(13-17-26)36(39)40/h3-18,30H,1,19-20H2,2H3
InChIKeyQPXYQFCQHGBEAC-UHFFFAOYSA-N
XLogP7.31
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate 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 (4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate (CID 142008366) is (4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate is C=Cc1ccc(CC2c3ccccc3N(Cc3ccc(OC)cc3)C(=O)N2C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1F.
What is the InChIKey of (4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate?
The InChIKey is QPXYQFCQHGBEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O6/c1-3-23-11-8-22(18-28(23)33)19-30-27-6-4-5-7-29(27)34(20-21-9-14-25(41-2)15-10-21)31(37)35(30)32(38)42-26-16-12-24(13-17-26)36(39)40/h3-18,30H,1,19-20H2,2H3.
What are the key properties of (4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate?
(4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate has a molecular weight of 567.57 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[(4-ethenyl-3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate is sourced from PubChem (CID 142008366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).