3-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one

C28H19FN4O4 — CID 126407777

IUPAC3-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc(F)c1
InChIInChI=1S/C28H19FN4O4/c29-22-12-6-8-19(16-22)18-37-26-21(11-7-15-25(26)33(35)36)17-30-32-27(20-9-2-1-3-10-20)31-24-14-5-4-13-23(24)28(32)34/h1-17H,18H2
InChIKeyHXZVGLIRXLETOY-UHFFFAOYSA-N
MW494.48 g/mol
LogP5.57
Rot. Bonds7

About 3-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126407777) has the molecular formula C28H19FN4O4 and a molecular weight of 494.48 g/mol. Its IUPAC name is 3-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126407777
Molecular FormulaC28H19FN4O4
Molecular Weight494.48 g/mol
Exact Mass494.14
IUPAC Name3-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc(F)c1
InChIInChI=1S/C28H19FN4O4/c29-22-12-6-8-19(16-22)18-37-26-21(11-7-15-25(26)33(35)36)17-30-32-27(20-9-2-1-3-10-20)31-24-14-5-4-13-23(24)28(32)34/h1-17H,18H2
InChIKeyHXZVGLIRXLETOY-UHFFFAOYSA-N
XLogP5.57
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-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-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126407777) is 3-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc(F)c1.
What is the InChIKey of 3-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is HXZVGLIRXLETOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN4O4/c29-22-12-6-8-19(16-22)18-37-26-21(11-7-15-25(26)33(35)36)17-30-32-27(20-9-2-1-3-10-20)31-24-14-5-4-13-23(24)28(32)34/h1-17H,18H2.
What are the key properties of 3-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 494.48 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126407777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).