6-bromo-3-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C29H23BrN4O4 — CID 126294695

About 6-bromo-3-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126294695) has the molecular formula C29H23BrN4O4 and a molecular weight of 571.43 g/mol. Its IUPAC name is 6-bromo-3-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• PubChem CID: 126294695
• Molecular Formula: C29H23BrN4O4
• Molecular Weight: 571.43 g/mol
• Exact Mass: 570.09
• IUPAC Name: 6-bromo-3-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• SMILES: CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccc([N+](=O)[O-])cc2)ccc2ccccc12
• InChI: InChI=1S/C29H23BrN4O4/c1-18(2)28-32-26-13-10-21(30)15-24(26)29(35)33(28)31-16-25-23-6-4-3-5-20(23)9-14-27(25)38-17-19-7-11-22(12-8-19)34(36)37/h3-16,18H,17H2,1-2H3
• InChIKey: AVEZMVISFJVJIT-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.43
LogP ≤ 5	6.80
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-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126294695) is 6-bromo-3-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccc([N+](=O)[O-])cc2)ccc2ccccc12.

What is the InChIKey of 6-bromo-3-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The InChIKey is AVEZMVISFJVJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN4O4/c1-18(2)28-32-26-13-10-21(30)15-24(26)29(35)33(28)31-16-25-23-6-4-3-5-20(23)9-14-27(25)38-17-19-7-11-22(12-8-19)34(36)37/h3-16,18H,17H2,1-2H3.

What are the key properties of 6-bromo-3-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

6-bromo-3-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 571.43 g/mol, XLogP of 6.80, 7 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-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126294695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).