5-(3,5-dichlorophenyl)sulfanyl-2-[2-(1-hexoxycyclopentyl)oxyethyl]-1-methyl-4-propan-2-ylimidazole

C26H38Cl2N2O2S — CID 18792041

IUPAC5-(3,5-dichlorophenyl)sulfanyl-2-[2-(1-hexoxycyclopentyl)oxyethyl]-1-methyl-4-propan-2-ylimidazole
SMILESCCCCCCOC1(OCCc2nc(C(C)C)c(Sc3cc(Cl)cc(Cl)c3)n2C)CCCC1
InChIInChI=1S/C26H38Cl2N2O2S/c1-5-6-7-10-14-31-26(12-8-9-13-26)32-15-11-23-29-24(19(2)3)25(30(23)4)33-22-17-20(27)16-21(28)18-22/h16-19H,5-15H2,1-4H3
InChIKeyDAVIUZVOASBRHW-UHFFFAOYSA-N
MW513.58 g/mol
LogP8.43
Rot. Bonds13

About 5-(3,5-dichlorophenyl)sulfanyl-2-[2-(1-hexoxycyclopentyl)oxyethyl]-1-methyl-4-propan-2-ylimidazole

5-(3,5-dichlorophenyl)sulfanyl-2-[2-(1-hexoxycyclopentyl)oxyethyl]-1-methyl-4-propan-2-ylimidazole (PubChem CID 18792041) has the molecular formula C26H38Cl2N2O2S and a molecular weight of 513.58 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)sulfanyl-2-[2-(1-hexoxycyclopentyl)oxyethyl]-1-methyl-4-propan-2-ylimidazole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)sulfanyl-2-[2-(1-hexoxycyclopentyl)oxyethyl]-1-methyl-4-propan-2-ylimidazole
PubChem CID18792041
Molecular FormulaC26H38Cl2N2O2S
Molecular Weight513.58 g/mol
Exact Mass512.20
IUPAC Name5-(3,5-dichlorophenyl)sulfanyl-2-[2-(1-hexoxycyclopentyl)oxyethyl]-1-methyl-4-propan-2-ylimidazole
SMILESCCCCCCOC1(OCCc2nc(C(C)C)c(Sc3cc(Cl)cc(Cl)c3)n2C)CCCC1
InChIInChI=1S/C26H38Cl2N2O2S/c1-5-6-7-10-14-31-26(12-8-9-13-26)32-15-11-23-29-24(19(2)3)25(30(23)4)33-22-17-20(27)16-21(28)18-22/h16-19H,5-15H2,1-4H3
InChIKeyDAVIUZVOASBRHW-UHFFFAOYSA-N
XLogP8.43
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)sulfanyl-2-[2-(1-hexoxycyclopentyl)oxyethyl]-1-methyl-4-propan-2-ylimidazole?
The IUPAC name of 5-(3,5-dichlorophenyl)sulfanyl-2-[2-(1-hexoxycyclopentyl)oxyethyl]-1-methyl-4-propan-2-ylimidazole (CID 18792041) is 5-(3,5-dichlorophenyl)sulfanyl-2-[2-(1-hexoxycyclopentyl)oxyethyl]-1-methyl-4-propan-2-ylimidazole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)sulfanyl-2-[2-(1-hexoxycyclopentyl)oxyethyl]-1-methyl-4-propan-2-ylimidazole?
The canonical SMILES for 5-(3,5-dichlorophenyl)sulfanyl-2-[2-(1-hexoxycyclopentyl)oxyethyl]-1-methyl-4-propan-2-ylimidazole is CCCCCCOC1(OCCc2nc(C(C)C)c(Sc3cc(Cl)cc(Cl)c3)n2C)CCCC1.
What is the InChIKey of 5-(3,5-dichlorophenyl)sulfanyl-2-[2-(1-hexoxycyclopentyl)oxyethyl]-1-methyl-4-propan-2-ylimidazole?
The InChIKey is DAVIUZVOASBRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38Cl2N2O2S/c1-5-6-7-10-14-31-26(12-8-9-13-26)32-15-11-23-29-24(19(2)3)25(30(23)4)33-22-17-20(27)16-21(28)18-22/h16-19H,5-15H2,1-4H3.
What are the key properties of 5-(3,5-dichlorophenyl)sulfanyl-2-[2-(1-hexoxycyclopentyl)oxyethyl]-1-methyl-4-propan-2-ylimidazole?
5-(3,5-dichlorophenyl)sulfanyl-2-[2-(1-hexoxycyclopentyl)oxyethyl]-1-methyl-4-propan-2-ylimidazole has a molecular weight of 513.58 g/mol, XLogP of 8.43, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)sulfanyl-2-[2-(1-hexoxycyclopentyl)oxyethyl]-1-methyl-4-propan-2-ylimidazole is sourced from PubChem (CID 18792041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).