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

C29H24N4O8 — CID 126287988

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

ethyl (2R)-2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoate (PubChem CID 126287988) has the molecular formula C29H24N4O8 and a molecular weight of 556.53 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoate
• PubChem CID: 126287988
• Molecular Formula: C29H24N4O8
• Molecular Weight: 556.53 g/mol
• Exact Mass: 556.16
• IUPAC Name: ethyl (2R)-2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H24N4O8/c1-4-39-29(35)17(2)40-25-13-12-18(14-22(25)33(36)37)16-30-32-27(31-21-9-6-5-8-19(21)28(32)34)26-15-20-23(38-3)10-7-11-24(20)41-26/h5-17H,4H2,1-3H3/t17-/m1/s1
• InChIKey: ONURYAAVWWJENU-QGZVFWFLSA-N
• XLogP: 4.94
• TPSA: 148.29 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.53
LogP ≤ 5	4.94
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 (2R)-2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoate (CID 126287988) is ethyl (2R)-2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoate.

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

The canonical SMILES for ethyl (2R)-2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-].

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

The InChIKey is ONURYAAVWWJENU-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H24N4O8/c1-4-39-29(35)17(2)40-25-13-12-18(14-22(25)33(36)37)16-30-32-27(31-21-9-6-5-8-19(21)28(32)34)26-15-20-23(38-3)10-7-11-24(20)41-26/h5-17H,4H2,1-3H3/t17-/m1/s1.

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

ethyl (2R)-2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoate has a molecular weight of 556.53 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoate is sourced from PubChem (CID 126287988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).