ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate

C23H22Br2N4O6 — CID 126331438

About ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate

ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate (PubChem CID 126331438) has the molecular formula C23H22Br2N4O6 and a molecular weight of 610.26 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
• PubChem CID: 126331438
• Molecular Formula: C23H22Br2N4O6
• Molecular Weight: 610.26 g/mol
• Exact Mass: 607.99
• IUPAC Name: ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OCC)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H22Br2N4O6/c1-3-5-6-20-27-18-8-7-15(24)11-16(18)23(31)28(20)26-12-14-9-17(25)22(19(10-14)29(32)33)35-13-21(30)34-4-2/h7-12H,3-6,13H2,1-2H3
• InChIKey: XPBFZNWCTHFBLR-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.26
LogP ≤ 5	5.00
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 ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate?

The IUPAC name of ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate (CID 126331438) is ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate?

The canonical SMILES for ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OCC)c([N+](=O)[O-])c1.

What is the InChIKey of ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate?

The InChIKey is XPBFZNWCTHFBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Br2N4O6/c1-3-5-6-20-27-18-8-7-15(24)11-16(18)23(31)28(20)26-12-14-9-17(25)22(19(10-14)29(32)33)35-13-21(30)34-4-2/h7-12H,3-6,13H2,1-2H3.

What are the key properties of ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate?

ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate has a molecular weight of 610.26 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate is sourced from PubChem (CID 126331438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).