ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate

C28H33Cl2NO4 — CID 67999694

About ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate

ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate (PubChem CID 67999694) has the molecular formula C28H33Cl2NO4 and a molecular weight of 518.48 g/mol. Its IUPAC name is ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate
• PubChem CID: 67999694
• Molecular Formula: C28H33Cl2NO4
• Molecular Weight: 518.48 g/mol
• Exact Mass: 517.18
• IUPAC Name: ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate
• SMILES: C=CC[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)COCC(=O)OCC)C1=O
• InChI: InChI=1S/C28H33Cl2NO4/c1-4-8-21-16-25(20-9-7-10-23(30)15-20)27(19-11-13-22(29)14-12-19)31(28(21)33)24(5-2)17-34-18-26(32)35-6-3/h4,7,9-15,21,24-25,27H,1,5-6,8,16-18H2,2-3H3/t21-,24?,25+,27+/m0/s1
• InChIKey: RZMJMSHZDKMURS-WUBDNDQTSA-N
• XLogP: 6.60
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate?

The IUPAC name of ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate (CID 67999694) is ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate.

What is the SMILES notation for ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate?

The canonical SMILES for ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate is C=CC[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)COCC(=O)OCC)C1=O.

What is the InChIKey of ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate?

The InChIKey is RZMJMSHZDKMURS-WUBDNDQTSA-N. The full InChI is InChI=1S/C28H33Cl2NO4/c1-4-8-21-16-25(20-9-7-10-23(30)15-20)27(19-11-13-22(29)14-12-19)31(28(21)33)24(5-2)17-34-18-26(32)35-6-3/h4,7,9-15,21,24-25,27H,1,5-6,8,16-18H2,2-3H3/t21-,24?,25+,27+/m0/s1.

What are the key properties of ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate?

ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate has a molecular weight of 518.48 g/mol, XLogP of 6.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate is sourced from PubChem (CID 67999694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).