ethyl 2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate

C27H18Br2N4O7 — CID 126314322

About ethyl 2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate

ethyl 2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate (PubChem CID 126314322) has the molecular formula C27H18Br2N4O7 and a molecular weight of 670.27 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate
• PubChem CID: 126314322
• Molecular Formula: C27H18Br2N4O7
• Molecular Weight: 670.27 g/mol
• Exact Mass: 667.95
• IUPAC Name: ethyl 2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate
• SMILES: CCOC(=O)COc1c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H18Br2N4O7/c1-2-38-24(34)14-39-25-16(10-18(29)12-21(25)33(36)37)13-30-32-26(31-20-6-4-3-5-19(20)27(32)35)23-11-15-9-17(28)7-8-22(15)40-23/h3-13H,2,14H2,1H3
• InChIKey: WLYUBYKLATYVOG-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 139.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.27
LogP ≤ 5	6.07
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 ethyl 2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate?

The IUPAC name of ethyl 2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate (CID 126314322) is ethyl 2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate?

The canonical SMILES for ethyl 2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate is CCOC(=O)COc1c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-].

What is the InChIKey of ethyl 2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate?

The InChIKey is WLYUBYKLATYVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Br2N4O7/c1-2-38-24(34)14-39-25-16(10-18(29)12-21(25)33(36)37)13-30-32-26(31-20-6-4-3-5-19(20)27(32)35)23-11-15-9-17(28)7-8-22(15)40-23/h3-13H,2,14H2,1H3.

What are the key properties of ethyl 2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate?

ethyl 2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate has a molecular weight of 670.27 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate is sourced from PubChem (CID 126314322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).