2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate;hydrochloride

C18H25ClN2O4S — CID 67780708

IUPAC2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate;hydrochloride
SMILESCC(C)COC(=O)c1ccc(OCC(O)CSc2nccn2C)cc1.Cl
InChIInChI=1S/C18H24N2O4S.ClH/c1-13(2)10-24-17(22)14-4-6-16(7-5-14)23-11-15(21)12-25-18-19-8-9-20(18)3;/h4-9,13,15,21H,10-12H2,1-3H3;1H
InChIKeyDOBVTMBKWHBEHI-UHFFFAOYSA-N
MW400.93 g/mol
LogP3.19
Rot. Bonds9

About 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate;hydrochloride

2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate;hydrochloride (PubChem CID 67780708) has the molecular formula C18H25ClN2O4S and a molecular weight of 400.93 g/mol. Its IUPAC name is 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate;hydrochloride.

Molecular Properties

Compound Name2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate;hydrochloride
PubChem CID67780708
Molecular FormulaC18H25ClN2O4S
Molecular Weight400.93 g/mol
Exact Mass400.12
IUPAC Name2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate;hydrochloride
SMILESCC(C)COC(=O)c1ccc(OCC(O)CSc2nccn2C)cc1.Cl
InChIInChI=1S/C18H24N2O4S.ClH/c1-13(2)10-24-17(22)14-4-6-16(7-5-14)23-11-15(21)12-25-18-19-8-9-20(18)3;/h4-9,13,15,21H,10-12H2,1-3H3;1H
InChIKeyDOBVTMBKWHBEHI-UHFFFAOYSA-N
XLogP3.19
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 53001
CID 53001
CID 53000
CID 53000
CID 2827372
CID 2827372
CID 24819419
CID 24819419
CID 13750120
CID 13750120
CID 5042649
CID 5042649
CID 3347538
CID 3347538
CID 3577401
CID 3577401
CID 5306472
CID 5306472
CID 13569181
CID 13569181
CID 3074743
CID 3074743
CID 3074744
CID 3074744

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate;hydrochloride?
The IUPAC name of 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate;hydrochloride (CID 67780708) is 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate;hydrochloride.
What is the SMILES notation for 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate;hydrochloride?
The canonical SMILES for 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate;hydrochloride is CC(C)COC(=O)c1ccc(OCC(O)CSc2nccn2C)cc1.Cl.
What is the InChIKey of 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate;hydrochloride?
The InChIKey is DOBVTMBKWHBEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S.ClH/c1-13(2)10-24-17(22)14-4-6-16(7-5-14)23-11-15(21)12-25-18-19-8-9-20(18)3;/h4-9,13,15,21H,10-12H2,1-3H3;1H.
What are the key properties of 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate;hydrochloride?
2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate;hydrochloride has a molecular weight of 400.93 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate;hydrochloride is sourced from PubChem (CID 67780708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).