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

C25H27Cl2NO3 — CID 76834658

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

methyl 2-[3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanoate (PubChem CID 76834658) has the molecular formula C25H27Cl2NO3 and a molecular weight of 460.40 g/mol. Its IUPAC name is methyl 2-[3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanoate.

Molecular Properties

• Compound Name: methyl 2-[3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanoate
• PubChem CID: 76834658
• Molecular Formula: C25H27Cl2NO3
• Molecular Weight: 460.40 g/mol
• Exact Mass: 459.14
• IUPAC Name: methyl 2-[3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanoate
• SMILES: C=CCC1CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)C(=O)OC)C1=O
• InChI: InChI=1S/C25H27Cl2NO3/c1-4-7-18-15-21(17-8-6-9-20(27)14-17)23(16-10-12-19(26)13-11-16)28(24(18)29)22(5-2)25(30)31-3/h4,6,8-14,18,21-23H,1,5,7,15H2,2-3H3
• InChIKey: RVQRZDKEOMKKSY-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.40
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanoate (CID 76834658) is methyl 2-[3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanoate.

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

The canonical SMILES for methyl 2-[3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanoate is C=CCC1CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)C(=O)OC)C1=O.

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

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

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

methyl 2-[3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanoate has a molecular weight of 460.40 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanoate is sourced from PubChem (CID 76834658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).