1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol

C28H27ClF2N2O2S — CID 70865717

IUPAC1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol
SMILESCOc1cc(C(C)(C)c2cnc(SCc3ccc(F)cc3Cl)n2-c2ccc(F)cc2)ccc1C(C)O
InChIInChI=1S/C28H27ClF2N2O2S/c1-17(34)23-12-6-19(13-25(23)35-4)28(2,3)26-15-32-27(33(26)22-10-8-20(30)9-11-22)36-16-18-5-7-21(31)14-24(18)29/h5-15,17,34H,16H2,1-4H3
InChIKeyOELUVOYOVBSPAB-UHFFFAOYSA-N
MW529.05 g/mol
LogP7.48
Rot. Bonds8

About 1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol

1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol (PubChem CID 70865717) has the molecular formula C28H27ClF2N2O2S and a molecular weight of 529.05 g/mol. Its IUPAC name is 1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol.

Molecular Properties

Compound Name1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol
PubChem CID70865717
Molecular FormulaC28H27ClF2N2O2S
Molecular Weight529.05 g/mol
Exact Mass528.14
IUPAC Name1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol
SMILESCOc1cc(C(C)(C)c2cnc(SCc3ccc(F)cc3Cl)n2-c2ccc(F)cc2)ccc1C(C)O
InChIInChI=1S/C28H27ClF2N2O2S/c1-17(34)23-12-6-19(13-25(23)35-4)28(2,3)26-15-32-27(33(26)22-10-8-20(30)9-11-22)36-16-18-5-7-21(31)14-24(18)29/h5-15,17,34H,16H2,1-4H3
InChIKeyOELUVOYOVBSPAB-UHFFFAOYSA-N
XLogP7.48
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.05
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 46908550
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 66741222
1-[4-[2-[2-[2-(2-chloro-4-fluorophenyl)ethylsulfonyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol
CID 70865853
1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol
CID 66740246
2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile
CID 66740000
2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 46908742
4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide
CID 91038210
2-[2-chloro-5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]propan-2-ol
CID 66740792
1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea
CID 66741079
2-[(4-chlorophenyl)methylsulfanyl]-5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 150578300
N-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide
CID 70865677
2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid
CID 86662222

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol?
The IUPAC name of 1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol (CID 70865717) is 1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol.
What is the SMILES notation for 1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol?
The canonical SMILES for 1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol is COc1cc(C(C)(C)c2cnc(SCc3ccc(F)cc3Cl)n2-c2ccc(F)cc2)ccc1C(C)O.
What is the InChIKey of 1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol?
The InChIKey is OELUVOYOVBSPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N2O2S/c1-17(34)23-12-6-19(13-25(23)35-4)28(2,3)26-15-32-27(33(26)22-10-8-20(30)9-11-22)36-16-18-5-7-21(31)14-24(18)29/h5-15,17,34H,16H2,1-4H3.
What are the key properties of 1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol?
1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol has a molecular weight of 529.05 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol is sourced from PubChem (CID 70865717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).