1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

C23H26N2O4S — CID 24579831

IUPAC1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(O)CSc1nccn1-c1cc(C)ccc1C
InChIInChI=1S/C23H26N2O4S/c1-15-5-6-16(2)20(11-15)25-10-9-24-23(25)30-14-19(27)13-29-21-8-7-18(17(3)26)12-22(21)28-4/h5-12,19,27H,13-14H2,1-4H3
InChIKeyCBGAXTNVQHSQBB-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.23
Rot. Bonds9

About 1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (PubChem CID 24579831) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
PubChem CID24579831
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(O)CSc1nccn1-c1cc(C)ccc1C
InChIInChI=1S/C23H26N2O4S/c1-15-5-6-16(2)20(11-15)25-10-9-24-23(25)30-14-19(27)13-29-21-8-7-18(17(3)26)12-22(21)28-4/h5-12,19,27H,13-14H2,1-4H3
InChIKeyCBGAXTNVQHSQBB-UHFFFAOYSA-N
XLogP4.23
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone with MolForge

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Related Compounds

1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone
CID 24579905
1-[4-[2-hydroxy-3-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone
CID 24578316
1-[(3,4-dimethoxyphenyl)methoxy]-3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropan-2-ol
CID 24579829
N-(4-acetylphenyl)-2-[1-(2-methoxy-5-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7150946
1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 24579711
1-[4-[(2R)-2-hydroxy-3-pyrazol-1-ylpropoxy]-3-methoxyphenyl]ethanone
CID 7444923
1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone
CID 24580259
N-[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide
CID 30366047
1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one
CID 24579904
1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 51223250
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]ethanone
CID 109414325
1-(3,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 33297170

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (CID 24579831) is 1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCC(O)CSc1nccn1-c1cc(C)ccc1C.
What is the InChIKey of 1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The InChIKey is CBGAXTNVQHSQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-15-5-6-16(2)20(11-15)25-10-9-24-23(25)30-14-19(27)13-29-21-8-7-18(17(3)26)12-22(21)28-4/h5-12,19,27H,13-14H2,1-4H3.
What are the key properties of 1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone has a molecular weight of 426.54 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 24579831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).