2-[2-[(1E)-cycloocten-1-yl]oxyethyl]-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole

C24H32Cl2N2OS — CID 6475597

IUPAC2-[2-[(1E)-cycloocten-1-yl]oxyethyl]-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole
SMILESCCn1c(CCO/C2=C/CCCCCC2)nc(C(C)C)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H32Cl2N2OS/c1-4-28-22(12-13-29-20-10-8-6-5-7-9-11-20)27-23(17(2)3)24(28)30-21-15-18(25)14-19(26)16-21/h10,14-17H,4-9,11-13H2,1-3H3/b20-10+
InChIKeyTYPOUWHRFIVEMI-KEBDBYFISA-N
MW467.51 g/mol
LogP8.28
Rot. Bonds8

About 2-[2-[(1E)-cycloocten-1-yl]oxyethyl]-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole

2-[2-[(1E)-cycloocten-1-yl]oxyethyl]-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole (PubChem CID 6475597) has the molecular formula C24H32Cl2N2OS and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-[2-[(1E)-cycloocten-1-yl]oxyethyl]-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole.

Molecular Properties

Compound Name2-[2-[(1E)-cycloocten-1-yl]oxyethyl]-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole
PubChem CID6475597
Molecular FormulaC24H32Cl2N2OS
Molecular Weight467.51 g/mol
Exact Mass466.16
IUPAC Name2-[2-[(1E)-cycloocten-1-yl]oxyethyl]-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole
SMILESCCn1c(CCO/C2=C/CCCCCC2)nc(C(C)C)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H32Cl2N2OS/c1-4-28-22(12-13-29-20-10-8-6-5-7-9-11-20)27-23(17(2)3)24(28)30-21-15-18(25)14-19(26)16-21/h10,14-17H,4-9,11-13H2,1-3H3/b20-10+
InChIKeyTYPOUWHRFIVEMI-KEBDBYFISA-N
XLogP8.28
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.51
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1E)-cycloocten-1-yl]oxyethyl]-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole?
The IUPAC name of 2-[2-[(1E)-cycloocten-1-yl]oxyethyl]-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole (CID 6475597) is 2-[2-[(1E)-cycloocten-1-yl]oxyethyl]-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole.
What is the SMILES notation for 2-[2-[(1E)-cycloocten-1-yl]oxyethyl]-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole?
The canonical SMILES for 2-[2-[(1E)-cycloocten-1-yl]oxyethyl]-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole is CCn1c(CCO/C2=C/CCCCCC2)nc(C(C)C)c1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[2-[(1E)-cycloocten-1-yl]oxyethyl]-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole?
The InChIKey is TYPOUWHRFIVEMI-KEBDBYFISA-N. The full InChI is InChI=1S/C24H32Cl2N2OS/c1-4-28-22(12-13-29-20-10-8-6-5-7-9-11-20)27-23(17(2)3)24(28)30-21-15-18(25)14-19(26)16-21/h10,14-17H,4-9,11-13H2,1-3H3/b20-10+.
What are the key properties of 2-[2-[(1E)-cycloocten-1-yl]oxyethyl]-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole?
2-[2-[(1E)-cycloocten-1-yl]oxyethyl]-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole has a molecular weight of 467.51 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1E)-cycloocten-1-yl]oxyethyl]-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole is sourced from PubChem (CID 6475597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).