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

C27H22BrClN4O6 — CID 126332194

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

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one (PubChem CID 126332194) has the molecular formula C27H22BrClN4O6 and a molecular weight of 613.85 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
• PubChem CID: 126332194
• Molecular Formula: C27H22BrClN4O6
• Molecular Weight: 613.85 g/mol
• Exact Mass: 612.04
• IUPAC Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H22BrClN4O6/c1-2-3-4-25-31-21-7-6-18(28)11-20(21)27(34)32(25)30-13-17-10-19(29)12-22(33(35)36)26(17)37-14-16-5-8-23-24(9-16)39-15-38-23/h5-13H,2-4,14-15H2,1H3
• InChIKey: FZUWMTWQQJPOSY-UHFFFAOYSA-N
• XLogP: 6.25
• 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	613.85
LogP ≤ 5	6.25
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-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one?

The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one (CID 126332194) is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one.

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

The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2.

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

The InChIKey is FZUWMTWQQJPOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClN4O6/c1-2-3-4-25-31-21-7-6-18(28)11-20(21)27(34)32(25)30-13-17-10-19(29)12-22(33(35)36)26(17)37-14-16-5-8-23-24(9-16)39-15-38-23/h5-13H,2-4,14-15H2,1H3.

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

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one has a molecular weight of 613.85 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one is sourced from PubChem (CID 126332194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).