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

C28H22N4O7 — CID 126305936

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

ethyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate (PubChem CID 126305936) has the molecular formula C28H22N4O7 and a molecular weight of 526.51 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate
• PubChem CID: 126305936
• Molecular Formula: C28H22N4O7
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.15
• IUPAC Name: ethyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate
• SMILES: CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O
• InChI: InChI=1S/C28H22N4O7/c1-3-37-28(34)17(2)38-24-13-12-20(32(35)36)14-19(24)16-29-31-26(25-15-18-8-4-7-11-23(18)39-25)30-22-10-6-5-9-21(22)27(31)33/h4-17H,3H2,1-2H3/t17-/m0/s1
• InChIKey: RXTKMVJVXMLZMJ-KRWDZBQOSA-N
• XLogP: 4.93
• TPSA: 139.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	4.93
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-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate (CID 126305936) is ethyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate is CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O.

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

The InChIKey is RXTKMVJVXMLZMJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H22N4O7/c1-3-37-28(34)17(2)38-24-13-12-20(32(35)36)14-19(24)16-29-31-26(25-15-18-8-4-7-11-23(18)39-25)30-22-10-6-5-9-21(22)27(31)33/h4-17H,3H2,1-2H3/t17-/m0/s1.

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

ethyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate has a molecular weight of 526.51 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate is sourced from PubChem (CID 126305936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).