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

C29H29ClF2N2O4S — CID 70865853

IUPAC1-[4-[2-[2-[2-(2-chloro-4-fluorophenyl)ethylsulfonyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol
SMILESCOc1cc(C(C)(C)c2cnc(S(=O)(=O)CCc3ccc(F)cc3Cl)n2-c2ccc(F)cc2)ccc1C(C)O
InChIInChI=1S/C29H29ClF2N2O4S/c1-18(35)24-12-6-20(15-26(24)38-4)29(2,3)27-17-33-28(34(27)23-10-8-21(31)9-11-23)39(36,37)14-13-19-5-7-22(32)16-25(19)30/h5-12,15-18,35H,13-14H2,1-4H3
InChIKeyLBWXRHBHBQRPDR-UHFFFAOYSA-N
MW575.08 g/mol
LogP6.21
Rot. Bonds9

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

1-[4-[2-[2-[2-(2-chloro-4-fluorophenyl)ethylsulfonyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol (PubChem CID 70865853) has the molecular formula C29H29ClF2N2O4S and a molecular weight of 575.08 g/mol. Its IUPAC name is 1-[4-[2-[2-[2-(2-chloro-4-fluorophenyl)ethylsulfonyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol.

Molecular Properties

Compound Name1-[4-[2-[2-[2-(2-chloro-4-fluorophenyl)ethylsulfonyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol
PubChem CID70865853
Molecular FormulaC29H29ClF2N2O4S
Molecular Weight575.08 g/mol
Exact Mass574.15
IUPAC Name1-[4-[2-[2-[2-(2-chloro-4-fluorophenyl)ethylsulfonyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol
SMILESCOc1cc(C(C)(C)c2cnc(S(=O)(=O)CCc3ccc(F)cc3Cl)n2-c2ccc(F)cc2)ccc1C(C)O
InChIInChI=1S/C29H29ClF2N2O4S/c1-18(35)24-12-6-20(15-26(24)38-4)29(2,3)27-17-33-28(34(27)23-10-8-21(31)9-11-23)39(36,37)14-13-19-5-7-22(32)16-25(19)30/h5-12,15-18,35H,13-14H2,1-4H3
InChIKeyLBWXRHBHBQRPDR-UHFFFAOYSA-N
XLogP6.21
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.08
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol
CID 70865717
N-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide
CID 70865677
2-[(2,4-dichlorophenyl)methylsulfonyl]-5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 66740936
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 46908550
5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole-2-sulfonamide
CID 70865681
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
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
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-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 66741222
2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 46908742
[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-[(3,4-difluorophenyl)methyl]-methylidene-oxo-λ6-sulfane
CID 89044812
methyl (2R)-2-[3-bromopropyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate
CID 67237163

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[2-(2-chloro-4-fluorophenyl)ethylsulfonyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol?
The IUPAC name of 1-[4-[2-[2-[2-(2-chloro-4-fluorophenyl)ethylsulfonyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol (CID 70865853) is 1-[4-[2-[2-[2-(2-chloro-4-fluorophenyl)ethylsulfonyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol.
What is the SMILES notation for 1-[4-[2-[2-[2-(2-chloro-4-fluorophenyl)ethylsulfonyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol?
The canonical SMILES for 1-[4-[2-[2-[2-(2-chloro-4-fluorophenyl)ethylsulfonyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol is COc1cc(C(C)(C)c2cnc(S(=O)(=O)CCc3ccc(F)cc3Cl)n2-c2ccc(F)cc2)ccc1C(C)O.
What is the InChIKey of 1-[4-[2-[2-[2-(2-chloro-4-fluorophenyl)ethylsulfonyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol?
The InChIKey is LBWXRHBHBQRPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N2O4S/c1-18(35)24-12-6-20(15-26(24)38-4)29(2,3)27-17-33-28(34(27)23-10-8-21(31)9-11-23)39(36,37)14-13-19-5-7-22(32)16-25(19)30/h5-12,15-18,35H,13-14H2,1-4H3.
What are the key properties of 1-[4-[2-[2-[2-(2-chloro-4-fluorophenyl)ethylsulfonyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol?
1-[4-[2-[2-[2-(2-chloro-4-fluorophenyl)ethylsulfonyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol has a molecular weight of 575.08 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[2-(2-chloro-4-fluorophenyl)ethylsulfonyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol is sourced from PubChem (CID 70865853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).