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

C35H33BrN4O6 — CID 126293353

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

3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126293353) has the molecular formula C35H33BrN4O6 and a molecular weight of 685.58 g/mol. Its IUPAC name is 3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126293353
• Molecular Formula: C35H33BrN4O6
• Molecular Weight: 685.58 g/mol
• Exact Mass: 684.16
• IUPAC Name: 3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)cc1C(C)C
• InChI: InChI=1S/C35H33BrN4O6/c1-6-45-31-14-22(4)28(18-27(31)21(2)3)34-38-30-13-8-7-12-26(30)35(41)39(34)37-19-24-16-29(36)33(32(17-24)44-5)46-20-23-10-9-11-25(15-23)40(42)43/h7-19,21H,6,20H2,1-5H3
• InChIKey: SRSNULYZOGOKKI-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 118.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.58
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126293353) is 3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)cc1C(C)C.

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

The InChIKey is SRSNULYZOGOKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33BrN4O6/c1-6-45-31-14-22(4)28(18-27(31)21(2)3)34-38-30-13-8-7-12-26(30)35(41)39(34)37-19-24-16-29(36)33(32(17-24)44-5)46-20-23-10-9-11-25(15-23)40(42)43/h7-19,21H,6,20H2,1-5H3.

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

3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 685.58 g/mol, XLogP of 8.03, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126293353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).