bis(1-phenylethyl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate

C38H38ClNO7 — CID 57031648

About bis(1-phenylethyl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate

bis(1-phenylethyl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate (PubChem CID 57031648) has the molecular formula C38H38ClNO7 and a molecular weight of 656.18 g/mol. Its IUPAC name is bis(1-phenylethyl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate.

Molecular Properties

• Compound Name: bis(1-phenylethyl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate
• PubChem CID: 57031648
• Molecular Formula: C38H38ClNO7
• Molecular Weight: 656.18 g/mol
• Exact Mass: 655.23
• IUPAC Name: bis(1-phenylethyl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate
• SMILES: CC(Cc1cccc(C2=COC(C(=O)OC(C)c3ccccc3)(C(=O)OC(C)c3ccccc3)O2)c1)NCC(O)c1cccc(Cl)c1
• InChI: InChI=1S/C38H38ClNO7/c1-25(40-23-34(41)31-17-11-19-33(39)22-31)20-28-12-10-18-32(21-28)35-24-44-38(47-35,36(42)45-26(2)29-13-6-4-7-14-29)37(43)46-27(3)30-15-8-5-9-16-30/h4-19,21-22,24-27,34,40-41H,20,23H2,1-3H3
• InChIKey: LYHHPPVVGIMWNE-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.18
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(1-phenylethyl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate (CID 57031648) is bis(1-phenylethyl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate.

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

The canonical SMILES for bis(1-phenylethyl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate is CC(Cc1cccc(C2=COC(C(=O)OC(C)c3ccccc3)(C(=O)OC(C)c3ccccc3)O2)c1)NCC(O)c1cccc(Cl)c1.

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

The InChIKey is LYHHPPVVGIMWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClNO7/c1-25(40-23-34(41)31-17-11-19-33(39)22-31)20-28-12-10-18-32(21-28)35-24-44-38(47-35,36(42)45-26(2)29-13-6-4-7-14-29)37(43)46-27(3)30-15-8-5-9-16-30/h4-19,21-22,24-27,34,40-41H,20,23H2,1-3H3.

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

bis(1-phenylethyl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate has a molecular weight of 656.18 g/mol, XLogP of 7.24, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-phenylethyl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate is sourced from PubChem (CID 57031648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).