3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C35H31BrN4O7 — CID 126296632

About 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126296632) has the molecular formula C35H31BrN4O7 and a molecular weight of 699.56 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126296632
• Molecular Formula: C35H31BrN4O7
• Molecular Weight: 699.56 g/mol
• Exact Mass: 698.14
• IUPAC Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc([N+](=O)[O-])c2OCc2ccc3c(c2)OCO3)cc1C(C)C
• InChI: InChI=1S/C35H31BrN4O7/c1-5-44-31-12-21(4)27(16-26(31)20(2)3)34-38-28-9-7-6-8-25(28)35(41)39(34)37-17-23-14-24(36)15-29(40(42)43)33(23)45-18-22-10-11-30-32(13-22)47-19-46-30/h6-17,20H,5,18-19H2,1-4H3
• InChIKey: TXANJPUCNRVJNR-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 127.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.56
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-bromo-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126296632) is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc([N+](=O)[O-])c2OCc2ccc3c(c2)OCO3)cc1C(C)C.

What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is TXANJPUCNRVJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31BrN4O7/c1-5-44-31-12-21(4)27(16-26(31)20(2)3)34-38-28-9-7-6-8-25(28)35(41)39(34)37-17-23-14-24(36)15-29(40(42)43)33(23)45-18-22-10-11-30-32(13-22)47-19-46-30/h6-17,20H,5,18-19H2,1-4H3.

What are the key properties of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 699.56 g/mol, XLogP of 7.75, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126296632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).