6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one

C31H27BrN4O5 — CID 126316502

About 6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126316502) has the molecular formula C31H27BrN4O5 and a molecular weight of 615.48 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126316502
• Molecular Formula: C31H27BrN4O5
• Molecular Weight: 615.48 g/mol
• Exact Mass: 614.12
• IUPAC Name: 6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2cccc3ccccc23)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H27BrN4O5/c1-3-4-12-29-34-26-14-13-23(32)17-25(26)31(37)35(29)33-18-20-15-27(36(38)39)30(28(16-20)40-2)41-19-22-10-7-9-21-8-5-6-11-24(21)22/h5-11,13-18H,3-4,12,19H2,1-2H3
• InChIKey: ANEPNEOXAFNBAD-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.48
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126316502) is 6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2cccc3ccccc23)c([N+](=O)[O-])c1.

What is the InChIKey of 6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The InChIKey is ANEPNEOXAFNBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrN4O5/c1-3-4-12-29-34-26-14-13-23(32)17-25(26)31(37)35(29)33-18-20-15-27(36(38)39)30(28(16-20)40-2)41-19-22-10-7-9-21-8-5-6-11-24(21)22/h5-11,13-18H,3-4,12,19H2,1-2H3.

What are the key properties of 6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 615.48 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126316502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).