3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one

C27H22Br2N4O6 — CID 126327629

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one (PubChem CID 126327629) has the molecular formula C27H22Br2N4O6 and a molecular weight of 658.30 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
• PubChem CID: 126327629
• Molecular Formula: C27H22Br2N4O6
• Molecular Weight: 658.30 g/mol
• Exact Mass: 655.99
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H22Br2N4O6/c1-2-3-4-25-31-21-7-6-18(28)12-19(21)27(34)32(25)30-13-17-9-20(29)26(22(10-17)33(35)36)37-14-16-5-8-23-24(11-16)39-15-38-23/h5-13H,2-4,14-15H2,1H3
• InChIKey: GOCVOCQLBQTZSW-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 118.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.30
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one (CID 126327629) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one.

What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one?

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.

What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one?

The InChIKey is GOCVOCQLBQTZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Br2N4O6/c1-2-3-4-25-31-21-7-6-18(28)12-19(21)27(34)32(25)30-13-17-9-20(29)26(22(10-17)33(35)36)37-14-16-5-8-23-24(11-16)39-15-38-23/h5-13H,2-4,14-15H2,1H3.

What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one?

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one has a molecular weight of 658.30 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one is sourced from PubChem (CID 126327629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).