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

C18H24N2O4S — CID 10044329

IUPAC2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate
SMILESCC(C)COC(=O)c1ccc(OCC(O)CSc2nccn2C)cc1
InChIInChI=1S/C18H24N2O4S/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
InChIKeyQLMXLMDAXJTESI-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.76
Rot. Bonds9

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

2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate (PubChem CID 10044329) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate
PubChem CID10044329
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate
SMILESCC(C)COC(=O)c1ccc(OCC(O)CSc2nccn2C)cc1
InChIInChI=1S/C18H24N2O4S/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
InChIKeyQLMXLMDAXJTESI-UHFFFAOYSA-N
XLogP2.76
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate?
The IUPAC name of 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate (CID 10044329) is 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate?
The canonical SMILES for 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate is CC(C)COC(=O)c1ccc(OCC(O)CSc2nccn2C)cc1.
What is the InChIKey of 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate?
The InChIKey is QLMXLMDAXJTESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/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.
What are the key properties of 2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate?
2-methylpropyl 4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzoate has a molecular weight of 364.47 g/mol, XLogP of 2.76, 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 is sourced from PubChem (CID 10044329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).