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

C35H33N5O8 — CID 126311125

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

3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126311125) has the molecular formula C35H33N5O8 and a molecular weight of 651.68 g/mol. Its IUPAC name is 3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126311125
• Molecular Formula: C35H33N5O8
• Molecular Weight: 651.68 g/mol
• Exact Mass: 651.23
• IUPAC Name: 3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C35H33N5O8/c1-6-47-32-17-24(16-30(40(44)45)33(32)48-20-23-10-9-11-25(15-23)39(42)43)19-36-38-34(37-29-13-8-7-12-26(29)35(38)41)28-18-27(21(2)3)31(46-5)14-22(28)4/h7-19,21H,6,20H2,1-5H3
• InChIKey: LICBHCYGKQMXLD-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 161.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.68
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126311125) is 3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is LICBHCYGKQMXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O8/c1-6-47-32-17-24(16-30(40(44)45)33(32)48-20-23-10-9-11-25(15-23)39(42)43)19-36-38-34(37-29-13-8-7-12-26(29)35(38)41)28-18-27(21(2)3)31(46-5)14-22(28)4/h7-19,21H,6,20H2,1-5H3.

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

3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 651.68 g/mol, XLogP of 7.18, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126311125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).