(E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperidin-1-yl]prop-2-en-1-one

C24H26Cl3NO3S — CID 10052204

About (E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 10052204) has the molecular formula C24H26Cl3NO3S and a molecular weight of 514.90 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 10052204
• Molecular Formula: C24H26Cl3NO3S
• Molecular Weight: 514.90 g/mol
• Exact Mass: 513.07
• IUPAC Name: (E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c(Cl)c1)N1CCC(CCOCCO)CC1
• InChI: InChI=1S/C24H26Cl3NO3S/c25-19-3-5-23(21(27)16-19)32-22-4-1-18(15-20(22)26)2-6-24(30)28-10-7-17(8-11-28)9-13-31-14-12-29/h1-6,15-17,29H,7-14H2/b6-2+
• InChIKey: WSSUMKNYQLKSGU-QHHAFSJGSA-N
• XLogP: 6.45
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.90
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperidin-1-yl]prop-2-en-1-one (CID 10052204) is (E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c(Cl)c1)N1CCC(CCOCCO)CC1.

What is the InChIKey of (E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is WSSUMKNYQLKSGU-QHHAFSJGSA-N. The full InChI is InChI=1S/C24H26Cl3NO3S/c25-19-3-5-23(21(27)16-19)32-22-4-1-18(15-20(22)26)2-6-24(30)28-10-7-17(8-11-28)9-13-31-14-12-29/h1-6,15-17,29H,7-14H2/b6-2+.

What are the key properties of (E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperidin-1-yl]prop-2-en-1-one?

(E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 514.90 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 10052204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).