2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid

C25H27Cl2NO3 — CID 76834394

About 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid (PubChem CID 76834394) has the molecular formula C25H27Cl2NO3 and a molecular weight of 460.40 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid
• PubChem CID: 76834394
• Molecular Formula: C25H27Cl2NO3
• Molecular Weight: 460.40 g/mol
• Exact Mass: 459.14
• IUPAC Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid
• SMILES: C=CCC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)C(=O)O)C1=O
• InChI: InChI=1S/C25H27Cl2NO3/c1-4-13-25(3)15-20(17-7-6-8-19(27)14-17)22(16-9-11-18(26)12-10-16)28(24(25)31)21(5-2)23(29)30/h4,6-12,14,20-22H,1,5,13,15H2,2-3H3,(H,29,30)
• InChIKey: ZPSQWQNPYHMAFU-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.40
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid?

The IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid (CID 76834394) is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid.

What is the SMILES notation for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid?

The canonical SMILES for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid is C=CCC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)C(=O)O)C1=O.

What is the InChIKey of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid?

The InChIKey is ZPSQWQNPYHMAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2NO3/c1-4-13-25(3)15-20(17-7-6-8-19(27)14-17)22(16-9-11-18(26)12-10-16)28(24(25)31)21(5-2)23(29)30/h4,6-12,14,20-22H,1,5,13,15H2,2-3H3,(H,29,30).

What are the key properties of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid?

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid has a molecular weight of 460.40 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid is sourced from PubChem (CID 76834394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).