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

C28H21BrN4O8 — CID 126300783

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

ethyl 2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate (PubChem CID 126300783) has the molecular formula C28H21BrN4O8 and a molecular weight of 621.40 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate
• PubChem CID: 126300783
• Molecular Formula: C28H21BrN4O8
• Molecular Weight: 621.40 g/mol
• Exact Mass: 620.05
• IUPAC Name: ethyl 2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate
• SMILES: CCOC(=O)COc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H21BrN4O8/c1-3-39-25(34)15-40-26-16(11-17(29)12-21(26)33(36)37)14-30-32-27(31-20-8-5-4-7-18(20)28(32)35)24-13-19-22(38-2)9-6-10-23(19)41-24/h4-14H,3,15H2,1-2H3
• InChIKey: BMQZVHQBMDEAFY-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 148.29 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.40
LogP ≤ 5	5.31
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 ethyl 2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate?

The IUPAC name of ethyl 2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate (CID 126300783) is ethyl 2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate is CCOC(=O)COc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-].

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

The InChIKey is BMQZVHQBMDEAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrN4O8/c1-3-39-25(34)15-40-26-16(11-17(29)12-21(26)33(36)37)14-30-32-27(31-20-8-5-4-7-18(20)28(32)35)24-13-19-22(38-2)9-6-10-23(19)41-24/h4-14H,3,15H2,1-2H3.

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

ethyl 2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate has a molecular weight of 621.40 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate is sourced from PubChem (CID 126300783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).