2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol

C19H26Cl2N2O2S — CID 71047725

IUPAC2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol
SMILESCCCCOCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1CCO
InChIInChI=1S/C19H26Cl2N2O2S/c1-4-5-8-25-12-17-22-18(13(2)3)19(23(17)6-7-24)26-16-10-14(20)9-15(21)11-16/h9-11,13,24H,4-8,12H2,1-3H3
InChIKeyOEFHUIZBROEJCK-UHFFFAOYSA-N
MW417.40 g/mol
LogP5.77
Rot. Bonds10

About 2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol

2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol (PubChem CID 71047725) has the molecular formula C19H26Cl2N2O2S and a molecular weight of 417.40 g/mol. Its IUPAC name is 2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol
PubChem CID71047725
Molecular FormulaC19H26Cl2N2O2S
Molecular Weight417.40 g/mol
Exact Mass416.11
IUPAC Name2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol
SMILESCCCCOCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1CCO
InChIInChI=1S/C19H26Cl2N2O2S/c1-4-5-8-25-12-17-22-18(13(2)3)19(23(17)6-7-24)26-16-10-14(20)9-15(21)11-16/h9-11,13,24H,4-8,12H2,1-3H3
InChIKeyOEFHUIZBROEJCK-UHFFFAOYSA-N
XLogP5.77
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.40
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol?
The IUPAC name of 2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol (CID 71047725) is 2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol?
The canonical SMILES for 2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol is CCCCOCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1CCO.
What is the InChIKey of 2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol?
The InChIKey is OEFHUIZBROEJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N2O2S/c1-4-5-8-25-12-17-22-18(13(2)3)19(23(17)6-7-24)26-16-10-14(20)9-15(21)11-16/h9-11,13,24H,4-8,12H2,1-3H3.
What are the key properties of 2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol?
2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol has a molecular weight of 417.40 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol is sourced from PubChem (CID 71047725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).