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

C28H21BrN4O7 — CID 126280293

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

ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoate (PubChem CID 126280293) has the molecular formula C28H21BrN4O7 and a molecular weight of 605.40 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoate
• PubChem CID: 126280293
• Molecular Formula: C28H21BrN4O7
• Molecular Weight: 605.40 g/mol
• Exact Mass: 604.06
• IUPAC Name: ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoate
• SMILES: CCOC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H21BrN4O7/c1-3-38-28(35)16(2)39-25-20(29)12-17(13-22(25)33(36)37)15-30-32-26(24-14-18-8-4-7-11-23(18)40-24)31-21-10-6-5-9-19(21)27(32)34/h4-16H,3H2,1-2H3/t16-/m0/s1
• InChIKey: BPSWSXCBEAXNNO-INIZCTEOSA-N
• XLogP: 5.69
• 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	605.40
LogP ≤ 5	5.69
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 (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoate (CID 126280293) is ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoate is CCOC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-].

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

The InChIKey is BPSWSXCBEAXNNO-INIZCTEOSA-N. The full InChI is InChI=1S/C28H21BrN4O7/c1-3-38-28(35)16(2)39-25-20(29)12-17(13-22(25)33(36)37)15-30-32-26(24-14-18-8-4-7-11-23(18)40-24)31-21-10-6-5-9-19(21)27(32)34/h4-16H,3H2,1-2H3/t16-/m0/s1.

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

ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoate has a molecular weight of 605.40 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126280293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).