5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one

C27H33Cl2NO — CID 123577640

About 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one

5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 123577640) has the molecular formula C27H33Cl2NO and a molecular weight of 458.47 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one
• PubChem CID: 123577640
• Molecular Formula: C27H33Cl2NO
• Molecular Weight: 458.47 g/mol
• Exact Mass: 457.19
• IUPAC Name: 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one
• SMILES: C=CCC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)CCC)C1=O
• InChI: InChI=1S/C27H33Cl2NO/c1-5-9-23(7-3)30-25(19-12-14-21(28)15-13-19)24(20-10-8-11-22(29)17-20)18-27(4,16-6-2)26(30)31/h6,8,10-15,17,23-25H,2,5,7,9,16,18H2,1,3-4H3
• InChIKey: RTCVIUQIWLYHRE-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one?

The IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one (CID 123577640) is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one.

What is the SMILES notation for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one?

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

What is the InChIKey of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one?

The InChIKey is RTCVIUQIWLYHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2NO/c1-5-9-23(7-3)30-25(19-12-14-21(28)15-13-19)24(20-10-8-11-22(29)17-20)18-27(4,16-6-2)26(30)31/h6,8,10-15,17,23-25H,2,5,7,9,16,18H2,1,3-4H3.

What are the key properties of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one?

5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 458.47 g/mol, XLogP of 8.21, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 123577640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).