(E)-3-(3,4-dichlorophenyl)-1-[(3R,4R)-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-ethyl-4-hydroxypiperidin-3-yl]prop-2-en-1-one

C24H23Cl4NO2 — CID 10696680

About (E)-3-(3,4-dichlorophenyl)-1-[(3R,4R)-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-ethyl-4-hydroxypiperidin-3-yl]prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-[(3R,4R)-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-ethyl-4-hydroxypiperidin-3-yl]prop-2-en-1-one (PubChem CID 10696680) has the molecular formula C24H23Cl4NO2 and a molecular weight of 499.27 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[(3R,4R)-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-ethyl-4-hydroxypiperidin-3-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3,4-dichlorophenyl)-1-[(3R,4R)-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-ethyl-4-hydroxypiperidin-3-yl]prop-2-en-1-one
• PubChem CID: 10696680
• Molecular Formula: C24H23Cl4NO2
• Molecular Weight: 499.27 g/mol
• Exact Mass: 497.05
• IUPAC Name: (E)-3-(3,4-dichlorophenyl)-1-[(3R,4R)-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-ethyl-4-hydroxypiperidin-3-yl]prop-2-en-1-one
• SMILES: CCN1CC[C@@](O)(/C=C/c2ccc(Cl)c(Cl)c2)[C@H](C(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C24H23Cl4NO2/c1-2-29-12-11-24(31,10-9-17-4-7-20(26)22(28)14-17)18(15-29)23(30)8-5-16-3-6-19(25)21(27)13-16/h3-10,13-14,18,31H,2,11-12,15H2,1H3/b8-5+,10-9+/t18-,24-/m0/s1
• InChIKey: YRBWBEXXOCPDNK-WULZKAPGSA-N
• XLogP: 6.67
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.27
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[(3R,4R)-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-ethyl-4-hydroxypiperidin-3-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[(3R,4R)-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-ethyl-4-hydroxypiperidin-3-yl]prop-2-en-1-one (CID 10696680) is (E)-3-(3,4-dichlorophenyl)-1-[(3R,4R)-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-ethyl-4-hydroxypiperidin-3-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-[(3R,4R)-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-ethyl-4-hydroxypiperidin-3-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[(3R,4R)-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-ethyl-4-hydroxypiperidin-3-yl]prop-2-en-1-one is CCN1CC[C@@](O)(/C=C/c2ccc(Cl)c(Cl)c2)[C@H](C(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1.

What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[(3R,4R)-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-ethyl-4-hydroxypiperidin-3-yl]prop-2-en-1-one?

The InChIKey is YRBWBEXXOCPDNK-WULZKAPGSA-N. The full InChI is InChI=1S/C24H23Cl4NO2/c1-2-29-12-11-24(31,10-9-17-4-7-20(26)22(28)14-17)18(15-29)23(30)8-5-16-3-6-19(25)21(27)13-16/h3-10,13-14,18,31H,2,11-12,15H2,1H3/b8-5+,10-9+/t18-,24-/m0/s1.

What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[(3R,4R)-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-ethyl-4-hydroxypiperidin-3-yl]prop-2-en-1-one?

(E)-3-(3,4-dichlorophenyl)-1-[(3R,4R)-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-ethyl-4-hydroxypiperidin-3-yl]prop-2-en-1-one has a molecular weight of 499.27 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dichlorophenyl)-1-[(3R,4R)-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-ethyl-4-hydroxypiperidin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 10696680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).