3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one

C30H24BrN3O4 — CID 126304883

About 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one

3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one (PubChem CID 126304883) has the molecular formula C30H24BrN3O4 and a molecular weight of 570.44 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
• PubChem CID: 126304883
• Molecular Formula: C30H24BrN3O4
• Molecular Weight: 570.44 g/mol
• Exact Mass: 569.10
• IUPAC Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
• SMILES: CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccc3c(c2)OCO3)ccc2ccccc12
• InChI: InChI=1S/C30H24BrN3O4/c1-18(2)29-33-25-10-9-21(31)14-23(25)30(35)34(29)32-15-24-22-6-4-3-5-20(22)8-12-26(24)36-16-19-7-11-27-28(13-19)38-17-37-27/h3-15,18H,16-17H2,1-2H3
• InChIKey: XJLUUCJELSYETH-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.44
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one?

The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one (CID 126304883) is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one.

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

The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccc3c(c2)OCO3)ccc2ccccc12.

What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one?

The InChIKey is XJLUUCJELSYETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrN3O4/c1-18(2)29-33-25-10-9-21(31)14-23(25)30(35)34(29)32-15-24-22-6-4-3-5-20(22)8-12-26(24)36-16-19-7-11-27-28(13-19)38-17-37-27/h3-15,18H,16-17H2,1-2H3.

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

3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one has a molecular weight of 570.44 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126304883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).