6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one

C28H21BrN4O4 — CID 126287770

About 6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one

6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one (PubChem CID 126287770) has the molecular formula C28H21BrN4O4 and a molecular weight of 557.40 g/mol. Its IUPAC name is 6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126287770
• Molecular Formula: C28H21BrN4O4
• Molecular Weight: 557.40 g/mol
• Exact Mass: 556.07
• IUPAC Name: 6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2cccc([N+](=O)[O-])c2)ccc2ccccc12
• InChI: InChI=1S/C28H21BrN4O4/c1-2-27-31-25-12-11-20(29)15-23(25)28(34)32(27)30-16-24-22-9-4-3-7-19(22)10-13-26(24)37-17-18-6-5-8-21(14-18)33(35)36/h3-16H,2,17H2,1H3
• InChIKey: NCEJYJDYXAGRDM-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.40
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one (CID 126287770) is 6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2cccc([N+](=O)[O-])c2)ccc2ccccc12.

What is the InChIKey of 6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one?

The InChIKey is NCEJYJDYXAGRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrN4O4/c1-2-27-31-25-12-11-20(29)15-23(25)28(34)32(27)30-16-24-22-9-4-3-7-19(22)10-13-26(24)37-17-18-6-5-8-21(14-18)33(35)36/h3-16H,2,17H2,1H3.

What are the key properties of 6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one?

6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one has a molecular weight of 557.40 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126287770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).