ethyl (2R)-2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate

C30H25Cl2N3O6 — CID 126309077

About ethyl (2R)-2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate

ethyl (2R)-2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate (PubChem CID 126309077) has the molecular formula C30H25Cl2N3O6 and a molecular weight of 594.45 g/mol. Its IUPAC name is ethyl (2R)-2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate
• PubChem CID: 126309077
• Molecular Formula: C30H25Cl2N3O6
• Molecular Weight: 594.45 g/mol
• Exact Mass: 593.11
• IUPAC Name: ethyl (2R)-2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1OCC
• InChI: InChI=1S/C30H25Cl2N3O6/c1-4-38-25-13-18(12-22(32)27(25)40-17(3)30(37)39-5-2)16-33-35-28(34-23-9-7-6-8-21(23)29(35)36)26-15-19-14-20(31)10-11-24(19)41-26/h6-17H,4-5H2,1-3H3/t17-/m1/s1
• InChIKey: FWOPSESRMBAQNE-QGZVFWFLSA-N
• XLogP: 6.73
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.45
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate (CID 126309077) is ethyl (2R)-2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1OCC.

What is the InChIKey of ethyl (2R)-2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate?

The InChIKey is FWOPSESRMBAQNE-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H25Cl2N3O6/c1-4-38-25-13-18(12-22(32)27(25)40-17(3)30(37)39-5-2)16-33-35-28(34-23-9-7-6-8-21(23)29(35)36)26-15-19-14-20(31)10-11-24(19)41-26/h6-17H,4-5H2,1-3H3/t17-/m1/s1.

What are the key properties of ethyl (2R)-2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate?

ethyl (2R)-2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate has a molecular weight of 594.45 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate is sourced from PubChem (CID 126309077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).