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

C30H25BrN4O4 — CID 126308755

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

6-bromo-2-butyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one (PubChem CID 126308755) has the molecular formula C30H25BrN4O4 and a molecular weight of 585.46 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-butyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126308755
• Molecular Formula: C30H25BrN4O4
• Molecular Weight: 585.46 g/mol
• Exact Mass: 584.11
• IUPAC Name: 6-bromo-2-butyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2cccc([N+](=O)[O-])c2)ccc2ccccc12
• InChI: InChI=1S/C30H25BrN4O4/c1-2-3-11-29-33-27-14-13-22(31)17-25(27)30(36)34(29)32-18-26-24-10-5-4-8-21(24)12-15-28(26)39-19-20-7-6-9-23(16-20)35(37)38/h4-10,12-18H,2-3,11,19H2,1H3
• InChIKey: JPGBTPICPRBASP-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.46
LogP ≤ 5	7.02
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-2-butyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-butyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one (CID 126308755) is 6-bromo-2-butyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-butyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2cccc([N+](=O)[O-])c2)ccc2ccccc12.

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

The InChIKey is JPGBTPICPRBASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN4O4/c1-2-3-11-29-33-27-14-13-22(31)17-25(27)30(36)34(29)32-18-26-24-10-5-4-8-21(24)12-15-28(26)39-19-20-7-6-9-23(16-20)35(37)38/h4-10,12-18H,2-3,11,19H2,1H3.

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

6-bromo-2-butyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one has a molecular weight of 585.46 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-butyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126308755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).