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

C34H30Br2N4O5 — CID 126305384

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

3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126305384) has the molecular formula C34H30Br2N4O5 and a molecular weight of 734.45 g/mol. Its IUPAC name is 3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126305384
• Molecular Formula: C34H30Br2N4O5
• Molecular Weight: 734.45 g/mol
• Exact Mass: 732.06
• IUPAC Name: 3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2OCc2ccc(Br)cc2Br)cc1C(C)C
• InChI: InChI=1S/C34H30Br2N4O5/c1-5-44-31-15-21(4)27(17-26(31)20(2)3)33-38-29-11-7-6-10-25(29)34(41)39(33)37-18-22-9-8-12-30(40(42)43)32(22)45-19-23-13-14-24(35)16-28(23)36/h6-18,20H,5,19H2,1-4H3
• InChIKey: RKTDCKOYFUOYKD-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.45
LogP ≤ 5	8.79
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 3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126305384) is 3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]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]-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2OCc2ccc(Br)cc2Br)cc1C(C)C.

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

The InChIKey is RKTDCKOYFUOYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Br2N4O5/c1-5-44-31-15-21(4)27(17-26(31)20(2)3)33-38-29-11-7-6-10-25(29)34(41)39(33)37-18-22-9-8-12-30(40(42)43)32(22)45-19-23-13-14-24(35)16-28(23)36/h6-18,20H,5,19H2,1-4H3.

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

3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 734.45 g/mol, XLogP of 8.79, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126305384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).