6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one

C25H20BrClN4O4 — CID 126319683

About 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126319683) has the molecular formula C25H20BrClN4O4 and a molecular weight of 555.82 g/mol. Its IUPAC name is 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
• PubChem CID: 126319683
• Molecular Formula: C25H20BrClN4O4
• Molecular Weight: 555.82 g/mol
• Exact Mass: 554.04
• IUPAC Name: 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H20BrClN4O4/c1-2-4-23-29-21-12-9-18(26)13-20(21)25(32)30(23)28-14-17-5-3-6-22(31(33)34)24(17)35-15-16-7-10-19(27)11-8-16/h3,5-14H,2,4,15H2,1H3
• InChIKey: QCLFPHOJSSUAKC-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.82
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126319683) is 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(Cl)cc1.

What is the InChIKey of 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one?

The InChIKey is QCLFPHOJSSUAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClN4O4/c1-2-4-23-29-21-12-9-18(26)13-20(21)25(32)30(23)28-14-17-5-3-6-22(31(33)34)24(17)35-15-16-7-10-19(27)11-8-16/h3,5-14H,2,4,15H2,1H3.

What are the key properties of 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one?

6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 555.82 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126319683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).