2-[2-(2,6-difluorophenyl)-1-[4-[4-(hydroxymethyl)-3-methoxysulfanyloxyphenyl]phenyl]imidazol-4-yl]propan-2-ol

C26H24F2N2O4S — CID 143386221

IUPAC2-[2-(2,6-difluorophenyl)-1-[4-[4-(hydroxymethyl)-3-methoxysulfanyloxyphenyl]phenyl]imidazol-4-yl]propan-2-ol
SMILESCOSOc1cc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3c(F)cccc3F)cc2)ccc1CO
InChIInChI=1S/C26H24F2N2O4S/c1-26(2,32)23-14-30(25(29-23)24-20(27)5-4-6-21(24)28)19-11-9-16(10-12-19)17-7-8-18(15-31)22(13-17)34-35-33-3/h4-14,31-32H,15H2,1-3H3
InChIKeyLWKDMVGUBTWWPD-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.79
Rot. Bonds8

About 2-[2-(2,6-difluorophenyl)-1-[4-[4-(hydroxymethyl)-3-methoxysulfanyloxyphenyl]phenyl]imidazol-4-yl]propan-2-ol

2-[2-(2,6-difluorophenyl)-1-[4-[4-(hydroxymethyl)-3-methoxysulfanyloxyphenyl]phenyl]imidazol-4-yl]propan-2-ol (PubChem CID 143386221) has the molecular formula C26H24F2N2O4S and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[2-(2,6-difluorophenyl)-1-[4-[4-(hydroxymethyl)-3-methoxysulfanyloxyphenyl]phenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(2,6-difluorophenyl)-1-[4-[4-(hydroxymethyl)-3-methoxysulfanyloxyphenyl]phenyl]imidazol-4-yl]propan-2-ol
PubChem CID143386221
Molecular FormulaC26H24F2N2O4S
Molecular Weight498.55 g/mol
Exact Mass498.14
IUPAC Name2-[2-(2,6-difluorophenyl)-1-[4-[4-(hydroxymethyl)-3-methoxysulfanyloxyphenyl]phenyl]imidazol-4-yl]propan-2-ol
SMILESCOSOc1cc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3c(F)cccc3F)cc2)ccc1CO
InChIInChI=1S/C26H24F2N2O4S/c1-26(2,32)23-14-30(25(29-23)24-20(27)5-4-6-21(24)28)19-11-9-16(10-12-19)17-7-8-18(15-31)22(13-17)34-35-33-3/h4-14,31-32H,15H2,1-3H3
InChIKeyLWKDMVGUBTWWPD-UHFFFAOYSA-N
XLogP5.79
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-Benzylimidazol-4-yl)-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pentan-1-ol
CID 19916904
(3-Fluoro-4-phenylphenyl)-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanol
CID 54519859
2-[1-[4-(2-Methoxy-5-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251239
2-[1-[4-[2-Ethoxy-5-(trifluoromethyl)phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251241
2-[1-[4-(2,3-Dihydro-1-benzofuran-5-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251249
2-[1-[4-[4-(Hydroxymethyl)phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251251
2-[1-[3-(3-Propan-2-yloxyphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251293
2-[1-[4-[4-Ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251317
2-[1-[3-(3-Ethoxyphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251327
2-[1-[4-(3-Ethoxyphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251332
2-[1-[4-(2-Propan-2-yloxyphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251345
2-[1-[4-(2-Methyl-4-propan-2-yloxyphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251354

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-difluorophenyl)-1-[4-[4-(hydroxymethyl)-3-methoxysulfanyloxyphenyl]phenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[2-(2,6-difluorophenyl)-1-[4-[4-(hydroxymethyl)-3-methoxysulfanyloxyphenyl]phenyl]imidazol-4-yl]propan-2-ol (CID 143386221) is 2-[2-(2,6-difluorophenyl)-1-[4-[4-(hydroxymethyl)-3-methoxysulfanyloxyphenyl]phenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-(2,6-difluorophenyl)-1-[4-[4-(hydroxymethyl)-3-methoxysulfanyloxyphenyl]phenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-(2,6-difluorophenyl)-1-[4-[4-(hydroxymethyl)-3-methoxysulfanyloxyphenyl]phenyl]imidazol-4-yl]propan-2-ol is COSOc1cc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3c(F)cccc3F)cc2)ccc1CO.
What is the InChIKey of 2-[2-(2,6-difluorophenyl)-1-[4-[4-(hydroxymethyl)-3-methoxysulfanyloxyphenyl]phenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is LWKDMVGUBTWWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O4S/c1-26(2,32)23-14-30(25(29-23)24-20(27)5-4-6-21(24)28)19-11-9-16(10-12-19)17-7-8-18(15-31)22(13-17)34-35-33-3/h4-14,31-32H,15H2,1-3H3.
What are the key properties of 2-[2-(2,6-difluorophenyl)-1-[4-[4-(hydroxymethyl)-3-methoxysulfanyloxyphenyl]phenyl]imidazol-4-yl]propan-2-ol?
2-[2-(2,6-difluorophenyl)-1-[4-[4-(hydroxymethyl)-3-methoxysulfanyloxyphenyl]phenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 498.55 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-difluorophenyl)-1-[4-[4-(hydroxymethyl)-3-methoxysulfanyloxyphenyl]phenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 143386221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).