1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone

C22H24N2O4S — CID 24579905

IUPAC1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(O)CSc1nccn1-c1cccc(C)c1
InChIInChI=1S/C22H24N2O4S/c1-15-5-4-6-18(11-15)24-10-9-23-22(24)29-14-19(26)13-28-20-8-7-17(16(2)25)12-21(20)27-3/h4-12,19,26H,13-14H2,1-3H3
InChIKeyLYNRRYFKILEXNN-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.92
Rot. Bonds9

About 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone

1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone (PubChem CID 24579905) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone
PubChem CID24579905
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(O)CSc1nccn1-c1cccc(C)c1
InChIInChI=1S/C22H24N2O4S/c1-15-5-4-6-18(11-15)24-10-9-23-22(24)29-14-19(26)13-28-20-8-7-17(16(2)25)12-21(20)27-3/h4-12,19,26H,13-14H2,1-3H3
InChIKeyLYNRRYFKILEXNN-UHFFFAOYSA-N
XLogP3.92
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 24579831
1-[4-[2-hydroxy-3-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone
CID 24578316
1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one
CID 24579904
1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 24579711
(2R)-1-[1-(3-methylphenyl)imidazol-2-yl]sulfanyl-3-pyrazol-1-ylpropan-2-ol
CID 99773691
1-[4-[(2R)-2-hydroxy-3-pyrazol-1-ylpropoxy]-3-methoxyphenyl]ethanone
CID 7444923
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 40665339
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
2-ethylsulfanyl-1-(3-methylphenyl)imidazole
CID 52557983
4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde
CID 46479695
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9263793
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-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone (CID 24579905) is 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCC(O)CSc1nccn1-c1cccc(C)c1.
What is the InChIKey of 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone?
The InChIKey is LYNRRYFKILEXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-15-5-4-6-18(11-15)24-10-9-23-22(24)29-14-19(26)13-28-20-8-7-17(16(2)25)12-21(20)27-3/h4-12,19,26H,13-14H2,1-3H3.
What are the key properties of 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone?
1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone has a molecular weight of 412.51 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 24579905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).