1-(difluoromethoxy)-4-(3-ethyl-4-methylphenyl)-2-methoxy-3-[(4-methylsulfonylphenyl)methoxy]benzene

C25H26F2O5S — CID 123358360

IUPAC1-(difluoromethoxy)-4-(3-ethyl-4-methylphenyl)-2-methoxy-3-[(4-methylsulfonylphenyl)methoxy]benzene
SMILESCCc1cc(-c2ccc(OC(F)F)c(OC)c2OCc2ccc(S(C)(=O)=O)cc2)ccc1C
InChIInChI=1S/C25H26F2O5S/c1-5-18-14-19(9-6-16(18)2)21-12-13-22(32-25(26)27)24(30-3)23(21)31-15-17-7-10-20(11-8-17)33(4,28)29/h6-14,25H,5,15H2,1-4H3
InChIKeyZAKKJYDEKQQKEX-UHFFFAOYSA-N
MW476.54 g/mol
LogP5.82
Rot. Bonds9

About 1-(difluoromethoxy)-4-(3-ethyl-4-methylphenyl)-2-methoxy-3-[(4-methylsulfonylphenyl)methoxy]benzene

1-(difluoromethoxy)-4-(3-ethyl-4-methylphenyl)-2-methoxy-3-[(4-methylsulfonylphenyl)methoxy]benzene (PubChem CID 123358360) has the molecular formula C25H26F2O5S and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-(3-ethyl-4-methylphenyl)-2-methoxy-3-[(4-methylsulfonylphenyl)methoxy]benzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-(3-ethyl-4-methylphenyl)-2-methoxy-3-[(4-methylsulfonylphenyl)methoxy]benzene
PubChem CID123358360
Molecular FormulaC25H26F2O5S
Molecular Weight476.54 g/mol
Exact Mass476.15
IUPAC Name1-(difluoromethoxy)-4-(3-ethyl-4-methylphenyl)-2-methoxy-3-[(4-methylsulfonylphenyl)methoxy]benzene
SMILESCCc1cc(-c2ccc(OC(F)F)c(OC)c2OCc2ccc(S(C)(=O)=O)cc2)ccc1C
InChIInChI=1S/C25H26F2O5S/c1-5-18-14-19(9-6-16(18)2)21-12-13-22(32-25(26)27)24(30-3)23(21)31-15-17-7-10-20(11-8-17)33(4,28)29/h6-14,25H,5,15H2,1-4H3
InChIKeyZAKKJYDEKQQKEX-UHFFFAOYSA-N
XLogP5.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4,5-Difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine
CID 10597216
1,2-Difluoro-4-(3,4-dimethoxypheny)-5-[4(methylsulfonyl)phenyl]benzene
CID 10668927
6-[2,3-Difluoro-6-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine
CID 44394152
3-(3,4-Dimethoxyphenyl)-1,2-difluoro-4-(4-methylsulfonylphenyl)benzene
CID 44394285
US9771320, Example 84
CID 118220843
7-[(3,5-Difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 10201991
1-[(3,5-Difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene
CID 10295501
[2-(7,8-Dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate
CID 10791291
(4-Methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate
CID 139248181
[6-methoxy-2-propan-2-yloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate
CID 46848326
1-[Benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene
CID 102400755
(3,5-Difluorophenyl)-[4,5-dimethoxy-2-(4-methylsulfonylphenyl)phenyl]methanol
CID 10274545

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-(3-ethyl-4-methylphenyl)-2-methoxy-3-[(4-methylsulfonylphenyl)methoxy]benzene?
The IUPAC name of 1-(difluoromethoxy)-4-(3-ethyl-4-methylphenyl)-2-methoxy-3-[(4-methylsulfonylphenyl)methoxy]benzene (CID 123358360) is 1-(difluoromethoxy)-4-(3-ethyl-4-methylphenyl)-2-methoxy-3-[(4-methylsulfonylphenyl)methoxy]benzene.
What is the SMILES notation for 1-(difluoromethoxy)-4-(3-ethyl-4-methylphenyl)-2-methoxy-3-[(4-methylsulfonylphenyl)methoxy]benzene?
The canonical SMILES for 1-(difluoromethoxy)-4-(3-ethyl-4-methylphenyl)-2-methoxy-3-[(4-methylsulfonylphenyl)methoxy]benzene is CCc1cc(-c2ccc(OC(F)F)c(OC)c2OCc2ccc(S(C)(=O)=O)cc2)ccc1C.
What is the InChIKey of 1-(difluoromethoxy)-4-(3-ethyl-4-methylphenyl)-2-methoxy-3-[(4-methylsulfonylphenyl)methoxy]benzene?
The InChIKey is ZAKKJYDEKQQKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2O5S/c1-5-18-14-19(9-6-16(18)2)21-12-13-22(32-25(26)27)24(30-3)23(21)31-15-17-7-10-20(11-8-17)33(4,28)29/h6-14,25H,5,15H2,1-4H3.
What are the key properties of 1-(difluoromethoxy)-4-(3-ethyl-4-methylphenyl)-2-methoxy-3-[(4-methylsulfonylphenyl)methoxy]benzene?
1-(difluoromethoxy)-4-(3-ethyl-4-methylphenyl)-2-methoxy-3-[(4-methylsulfonylphenyl)methoxy]benzene has a molecular weight of 476.54 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-(3-ethyl-4-methylphenyl)-2-methoxy-3-[(4-methylsulfonylphenyl)methoxy]benzene is sourced from PubChem (CID 123358360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).