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

C34H30BrN5O7 — CID 126308817

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

3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126308817) has the molecular formula C34H30BrN5O7 and a molecular weight of 700.55 g/mol. Its IUPAC name is 3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126308817
• Molecular Formula: C34H30BrN5O7
• Molecular Weight: 700.55 g/mol
• Exact Mass: 699.13
• IUPAC Name: 3-[[5-bromo-3-nitro-2-[(4-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)cc([N+](=O)[O-])c2OCc2ccc([N+](=O)[O-])cc2)cc1C(C)C
• InChI: InChI=1S/C34H30BrN5O7/c1-5-46-31-14-21(4)28(17-27(31)20(2)3)33-37-29-9-7-6-8-26(29)34(41)38(33)36-18-23-15-24(35)16-30(40(44)45)32(23)47-19-22-10-12-25(13-11-22)39(42)43/h6-18,20H,5,19H2,1-4H3
• InChIKey: DQGKHHKXJRBIKC-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 151.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.55
LogP ≤ 5	7.93
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-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126308817) is 3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[5-bromo-3-nitro-2-[(4-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)cc([N+](=O)[O-])c2OCc2ccc([N+](=O)[O-])cc2)cc1C(C)C.

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

The InChIKey is DQGKHHKXJRBIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BrN5O7/c1-5-46-31-14-21(4)28(17-27(31)20(2)3)33-37-29-9-7-6-8-26(29)34(41)38(33)36-18-23-15-24(35)16-30(40(44)45)32(23)47-19-22-10-12-25(13-11-22)39(42)43/h6-18,20H,5,19H2,1-4H3.

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

3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 700.55 g/mol, XLogP of 7.93, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126308817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).