3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C38H33Br2N3O3 — CID 126284785

About 3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126284785) has the molecular formula C38H33Br2N3O3 and a molecular weight of 739.51 g/mol. Its IUPAC name is 3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126284785
• Molecular Formula: C38H33Br2N3O3
• Molecular Weight: 739.51 g/mol
• Exact Mass: 737.09
• IUPAC Name: 3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(OCc3ccc(Br)cc3Br)ccc3ccccc23)cc1C(C)C
• InChI: InChI=1S/C38H33Br2N3O3/c1-5-45-36-18-24(4)31(20-30(36)23(2)3)37-42-34-13-9-8-12-29(34)38(44)43(37)41-21-32-28-11-7-6-10-25(28)15-17-35(32)46-22-26-14-16-27(39)19-33(26)40/h6-21,23H,5,22H2,1-4H3
• InChIKey: FDDOQEBDLAIKNB-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.51
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126284785) is 3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(OCc3ccc(Br)cc3Br)ccc3ccccc23)cc1C(C)C.

What is the InChIKey of 3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is FDDOQEBDLAIKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33Br2N3O3/c1-5-45-36-18-24(4)31(20-30(36)23(2)3)37-42-34-13-9-8-12-29(34)38(44)43(37)41-21-32-28-11-7-6-10-25(28)15-17-35(32)46-22-26-14-16-27(39)19-33(26)40/h6-21,23H,5,22H2,1-4H3.

What are the key properties of 3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 739.51 g/mol, XLogP of 10.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126284785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).