6-bromo-2-butyl-3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one

C30H24Br3N3O2 — CID 126323975

About 6-bromo-2-butyl-3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126323975) has the molecular formula C30H24Br3N3O2 and a molecular weight of 698.25 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-butyl-3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126323975
• Molecular Formula: C30H24Br3N3O2
• Molecular Weight: 698.25 g/mol
• Exact Mass: 694.94
• IUPAC Name: 6-bromo-2-butyl-3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2cccc3ccccc23)c(Br)c1
• InChI: InChI=1S/C30H24Br3N3O2/c1-2-3-11-28-35-27-13-12-22(31)16-24(27)30(37)36(28)34-17-19-14-25(32)29(26(33)15-19)38-18-21-9-6-8-20-7-4-5-10-23(20)21/h4-10,12-17H,2-3,11,18H2,1H3
• InChIKey: WDUPSBYUTMUGEC-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.25
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-butyl-3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126323975) is 6-bromo-2-butyl-3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

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

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

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

The InChIKey is WDUPSBYUTMUGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Br3N3O2/c1-2-3-11-28-35-27-13-12-22(31)16-24(27)30(37)36(28)34-17-19-14-25(32)29(26(33)15-19)38-18-21-9-6-8-20-7-4-5-10-23(20)21/h4-10,12-17H,2-3,11,18H2,1H3.

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

6-bromo-2-butyl-3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 698.25 g/mol, XLogP of 8.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-butyl-3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126323975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).