bis(1-ethoxy-1-oxopropan-2-yl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate

C37H46ClNO13 — CID 57247303

About bis(1-ethoxy-1-oxopropan-2-yl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate

bis(1-ethoxy-1-oxopropan-2-yl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate (PubChem CID 57247303) has the molecular formula C37H46ClNO13 and a molecular weight of 748.22 g/mol. Its IUPAC name is bis(1-ethoxy-1-oxopropan-2-yl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate.

Molecular Properties

• Compound Name: bis(1-ethoxy-1-oxopropan-2-yl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate
• PubChem CID: 57247303
• Molecular Formula: C37H46ClNO13
• Molecular Weight: 748.22 g/mol
• Exact Mass: 747.27
• IUPAC Name: bis(1-ethoxy-1-oxopropan-2-yl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate
• SMILES: CCOC(=O)C(C)OC(=O)C1(C(=O)OC(C)C(=O)OCC)OC=C(c2cccc(CC(C)N(CC(O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)c2)O1
• InChI: InChI=1S/C37H46ClNO13/c1-9-46-31(41)23(4)49-33(43)37(34(44)50-24(5)32(42)47-10-2)48-21-30(51-37)27-15-11-13-25(18-27)17-22(3)39(35(45)52-36(6,7)8)20-29(40)26-14-12-16-28(38)19-26/h11-16,18-19,21-24,29,40H,9-10,17,20H2,1-8H3
• InChIKey: IHEYSNUWODUBRL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 173.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.22
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-ethoxy-1-oxopropan-2-yl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate?

The IUPAC name of bis(1-ethoxy-1-oxopropan-2-yl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate (CID 57247303) is bis(1-ethoxy-1-oxopropan-2-yl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate.

What is the SMILES notation for bis(1-ethoxy-1-oxopropan-2-yl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate?

The canonical SMILES for bis(1-ethoxy-1-oxopropan-2-yl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate is CCOC(=O)C(C)OC(=O)C1(C(=O)OC(C)C(=O)OCC)OC=C(c2cccc(CC(C)N(CC(O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)c2)O1.

What is the InChIKey of bis(1-ethoxy-1-oxopropan-2-yl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate?

The InChIKey is IHEYSNUWODUBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClNO13/c1-9-46-31(41)23(4)49-33(43)37(34(44)50-24(5)32(42)47-10-2)48-21-30(51-37)27-15-11-13-25(18-27)17-22(3)39(35(45)52-36(6,7)8)20-29(40)26-14-12-16-28(38)19-26/h11-16,18-19,21-24,29,40H,9-10,17,20H2,1-8H3.

What are the key properties of bis(1-ethoxy-1-oxopropan-2-yl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate?

bis(1-ethoxy-1-oxopropan-2-yl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate has a molecular weight of 748.22 g/mol, XLogP of 5.27, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-ethoxy-1-oxopropan-2-yl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate is sourced from PubChem (CID 57247303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).