ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-(4-ethoxypiperidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate

C38H47Cl2N3O7 — CID 66592387

About ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-(4-ethoxypiperidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate

ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-(4-ethoxypiperidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate (PubChem CID 66592387) has the molecular formula C38H47Cl2N3O7 and a molecular weight of 728.71 g/mol. Its IUPAC name is ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-(4-ethoxypiperidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-(4-ethoxypiperidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
• PubChem CID: 66592387
• Molecular Formula: C38H47Cl2N3O7
• Molecular Weight: 728.71 g/mol
• Exact Mass: 727.28
• IUPAC Name: ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-(4-ethoxypiperidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(OC(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)(N2CCCC2)N2CCC(OCC)CC2)CC1
• InChI: InChI=1S/C38H47Cl2N3O7/c1-3-47-27-15-19-43(20-16-27)38(42-17-7-8-18-42,50-28-13-11-25(12-14-28)37(46)48-4-2)35(44)22-26-21-32(40)33(23-31(26)39)41-36(45)30-24-49-34-10-6-5-9-29(30)34/h5-6,9-10,21,23-25,27-28H,3-4,7-8,11-20,22H2,1-2H3,(H,41,45)
• InChIKey: CJULDFKTHJUPPU-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 110.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.71
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-(4-ethoxypiperidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-(4-ethoxypiperidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate (CID 66592387) is ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-(4-ethoxypiperidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-(4-ethoxypiperidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-(4-ethoxypiperidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(OC(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)(N2CCCC2)N2CCC(OCC)CC2)CC1.

What is the InChIKey of ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-(4-ethoxypiperidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

The InChIKey is CJULDFKTHJUPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47Cl2N3O7/c1-3-47-27-15-19-43(20-16-27)38(42-17-7-8-18-42,50-28-13-11-25(12-14-28)37(46)48-4-2)35(44)22-26-21-32(40)33(23-31(26)39)41-36(45)30-24-49-34-10-6-5-9-29(30)34/h5-6,9-10,21,23-25,27-28H,3-4,7-8,11-20,22H2,1-2H3,(H,41,45).

What are the key properties of ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-(4-ethoxypiperidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-(4-ethoxypiperidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate has a molecular weight of 728.71 g/mol, XLogP of 7.49, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-(4-ethoxypiperidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 66592387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).