1-[4-[[3-fluoro-5-(4-methylsulfanyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole

C23H25FN2O2S — CID 11269914

IUPAC1-[4-[[3-fluoro-5-(4-methylsulfanyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole
SMILESCSC1(c2cc(F)cc(OCc3ccc(-n4ccnc4C)cc3)c2)CCOCC1
InChIInChI=1S/C23H25FN2O2S/c1-17-25-9-10-26(17)21-5-3-18(4-6-21)16-28-22-14-19(13-20(24)15-22)23(29-2)7-11-27-12-8-23/h3-6,9-10,13-15H,7-8,11-12,16H2,1-2H3
InChIKeyORSZWGHHZJLJEN-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.27
Rot. Bonds6

About 1-[4-[[3-fluoro-5-(4-methylsulfanyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole

1-[4-[[3-fluoro-5-(4-methylsulfanyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole (PubChem CID 11269914) has the molecular formula C23H25FN2O2S and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[4-[[3-fluoro-5-(4-methylsulfanyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole.

Molecular Properties

Compound Name1-[4-[[3-fluoro-5-(4-methylsulfanyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole
PubChem CID11269914
Molecular FormulaC23H25FN2O2S
Molecular Weight412.53 g/mol
Exact Mass412.16
IUPAC Name1-[4-[[3-fluoro-5-(4-methylsulfanyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole
SMILESCSC1(c2cc(F)cc(OCc3ccc(-n4ccnc4C)cc3)c2)CCOCC1
InChIInChI=1S/C23H25FN2O2S/c1-17-25-9-10-26(17)21-5-3-18(4-6-21)16-28-22-14-19(13-20(24)15-22)23(29-2)7-11-27-12-8-23/h3-6,9-10,13-15H,7-8,11-12,16H2,1-2H3
InChIKeyORSZWGHHZJLJEN-UHFFFAOYSA-N
XLogP5.27
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-fluoro-3-(4-(2-methyl-1H-imidazol-1-yl)benzyloxy)phenyl)-4-methoxy-3,4,5,6-tetrahydro-2H-pyran
CID 10386055
CJ-13454
CID 9931329
4-{3-Fluoro-5-[4-(2-methyl-imidazol-1-yl)-benzyloxy]-phenyl}-tetrahydro-pyran-4-ol
CID 11164952
1-(4-{3-Fluoro-5-[4-(2-methyl-imidazol-1-yl)-benzyloxy]-phenyl}-tetrahydro-pyran-4-yl)-ethanone
CID 11269805
4-{3-Fluoro-5-[4-(2-methyl-imidazol-1-yl)-benzyloxy]-phenyl}-tetrahydro-pyran-4-carboxylic acid ethyl ester
CID 11339601
4-{3-Fluoro-5-[4-(2-methyl-imidazol-1-yl)-benzyloxy]-phenyl}-tetrahydro-pyran-4-carboxylic acid methylamide
CID 11487048
N,N-Dimethyl-4-[5-fluoro-3-[4-(2-methylimidazol-1-yl)benzyloxy]phenyl]-3,4,5,6-tetrahydro-2H-pyran-4-carboxamide
CID 11774961
4-[2-[5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]benzonitrile
CID 89501429
2-[2-[(2,6-Difluorophenyl)methoxy]ethylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 89501434
5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazole
CID 89501780
2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylimidazol-4-amine
CID 118586276
2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-N-methylimidazol-4-amine
CID 118586281

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-fluoro-5-(4-methylsulfanyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole?
The IUPAC name of 1-[4-[[3-fluoro-5-(4-methylsulfanyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole (CID 11269914) is 1-[4-[[3-fluoro-5-(4-methylsulfanyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole.
What is the SMILES notation for 1-[4-[[3-fluoro-5-(4-methylsulfanyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole?
The canonical SMILES for 1-[4-[[3-fluoro-5-(4-methylsulfanyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole is CSC1(c2cc(F)cc(OCc3ccc(-n4ccnc4C)cc3)c2)CCOCC1.
What is the InChIKey of 1-[4-[[3-fluoro-5-(4-methylsulfanyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole?
The InChIKey is ORSZWGHHZJLJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2S/c1-17-25-9-10-26(17)21-5-3-18(4-6-21)16-28-22-14-19(13-20(24)15-22)23(29-2)7-11-27-12-8-23/h3-6,9-10,13-15H,7-8,11-12,16H2,1-2H3.
What are the key properties of 1-[4-[[3-fluoro-5-(4-methylsulfanyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole?
1-[4-[[3-fluoro-5-(4-methylsulfanyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole has a molecular weight of 412.53 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-fluoro-5-(4-methylsulfanyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole is sourced from PubChem (CID 11269914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).