3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C37H31BrN4O5 — CID 126291969

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

3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126291969) has the molecular formula C37H31BrN4O5 and a molecular weight of 691.58 g/mol. Its IUPAC name is 3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126291969
• Molecular Formula: C37H31BrN4O5
• Molecular Weight: 691.58 g/mol
• Exact Mass: 690.15
• IUPAC Name: 3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)c(OCc3cccc4ccccc34)c([N+](=O)[O-])c2)cc1C(C)C
• InChI: InChI=1S/C37H31BrN4O5/c1-22(2)29-19-30(23(3)16-34(29)46-4)36-40-32-15-8-7-14-28(32)37(43)41(36)39-20-24-17-31(38)35(33(18-24)42(44)45)47-21-26-12-9-11-25-10-5-6-13-27(25)26/h5-20,22H,21H2,1-4H3
• InChIKey: OOGXCEXCSQNFTF-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.58
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-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126291969) is 3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)c(OCc3cccc4ccccc34)c([N+](=O)[O-])c2)cc1C(C)C.

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

The InChIKey is OOGXCEXCSQNFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31BrN4O5/c1-22(2)29-19-30(23(3)16-34(29)46-4)36-40-32-15-8-7-14-28(32)37(43)41(36)39-20-24-17-31(38)35(33(18-24)42(44)45)47-21-26-12-9-11-25-10-5-6-13-27(25)26/h5-20,22H,21H2,1-4H3.

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

3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 691.58 g/mol, XLogP of 8.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126291969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).