2-[6-(2-acetylphenyl)-2-(2-fluorophenyl)-3-methoxy-4-(2-methylsulfonylphenyl)phenyl]benzonitrile

C35H26FNO4S — CID 141369654

IUPAC2-[6-(2-acetylphenyl)-2-(2-fluorophenyl)-3-methoxy-4-(2-methylsulfonylphenyl)phenyl]benzonitrile
SMILESCOc1c(-c2ccccc2S(C)(=O)=O)cc(-c2ccccc2C(C)=O)c(-c2ccccc2C#N)c1-c1ccccc1F
InChIInChI=1S/C35H26FNO4S/c1-22(38)24-13-6-7-15-26(24)29-20-30(27-16-9-11-19-32(27)42(3,39)40)35(41-2)34(28-17-8-10-18-31(28)36)33(29)25-14-5-4-12-23(25)21-37/h4-20H,1-3H3
InChIKeyVSJKFXVZUXDLFI-UHFFFAOYSA-N
MW575.66 g/mol
LogP7.98
Rot. Bonds7

About 2-[6-(2-acetylphenyl)-2-(2-fluorophenyl)-3-methoxy-4-(2-methylsulfonylphenyl)phenyl]benzonitrile

2-[6-(2-acetylphenyl)-2-(2-fluorophenyl)-3-methoxy-4-(2-methylsulfonylphenyl)phenyl]benzonitrile (PubChem CID 141369654) has the molecular formula C35H26FNO4S and a molecular weight of 575.66 g/mol. Its IUPAC name is 2-[6-(2-acetylphenyl)-2-(2-fluorophenyl)-3-methoxy-4-(2-methylsulfonylphenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[6-(2-acetylphenyl)-2-(2-fluorophenyl)-3-methoxy-4-(2-methylsulfonylphenyl)phenyl]benzonitrile
PubChem CID141369654
Molecular FormulaC35H26FNO4S
Molecular Weight575.66 g/mol
Exact Mass575.16
IUPAC Name2-[6-(2-acetylphenyl)-2-(2-fluorophenyl)-3-methoxy-4-(2-methylsulfonylphenyl)phenyl]benzonitrile
SMILESCOc1c(-c2ccccc2S(C)(=O)=O)cc(-c2ccccc2C(C)=O)c(-c2ccccc2C#N)c1-c1ccccc1F
InChIInChI=1S/C35H26FNO4S/c1-22(38)24-13-6-7-15-26(24)29-20-30(27-16-9-11-19-32(27)42(3,39)40)35(41-2)34(28-17-8-10-18-31(28)36)33(29)25-14-5-4-12-23(25)21-37/h4-20H,1-3H3
InChIKeyVSJKFXVZUXDLFI-UHFFFAOYSA-N
XLogP7.98
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 166633450
2-[3-[4-[6,8-Bis(butyl-dihydroxy-oxo-lambda6-sulfanyl)naphthalen-2-yl]oxy-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
CID 58769526
2-[4-(2-Cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-lambda6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]phenyl]-6-fluorobenzonitrile
CID 58769527
2-[4-(2-Cyano-3-fluorophenyl)-3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-lambda6-sulfanyl)phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile
CID 58769533
2-[3-[4-[4-(Butyl-dihydroxy-oxo-lambda6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
CID 58769565
2-[3-[4-[4-(Tert-butyl-dihydroxy-oxo-lambda6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
CID 58769589
2-[4-(2-Cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylbutyl)-oxo-lambda6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]phenyl]-6-fluorobenzonitrile
CID 58769599
3-[5-[2-Cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid
CID 58876500
3-[5-[2-Cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid
CID 59165233
3-[5-[2-Cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid;2-(4-fluorophenoxy)-6-methylbenzonitrile
CID 90743165
3-[2-Tert-butyl-5-[4-[3-[4-[2-[4-[2-(3-tert-butyl-2-cyanophenoxy)butan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-cyanophenyl]-2,3,3,4-tetramethylhexan-2-yl]benzoyl]benzenesulfonic acid
CID 135229274
1-Imino-1-[2-[2-[4-[1-methyl-6-(trifluoromethoxy)naphthalen-2-yl]phenyl]-2-oxoethyl]phenyl]sulfonylheptan-2-one
CID 143133161

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-acetylphenyl)-2-(2-fluorophenyl)-3-methoxy-4-(2-methylsulfonylphenyl)phenyl]benzonitrile?
The IUPAC name of 2-[6-(2-acetylphenyl)-2-(2-fluorophenyl)-3-methoxy-4-(2-methylsulfonylphenyl)phenyl]benzonitrile (CID 141369654) is 2-[6-(2-acetylphenyl)-2-(2-fluorophenyl)-3-methoxy-4-(2-methylsulfonylphenyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[6-(2-acetylphenyl)-2-(2-fluorophenyl)-3-methoxy-4-(2-methylsulfonylphenyl)phenyl]benzonitrile?
The canonical SMILES for 2-[6-(2-acetylphenyl)-2-(2-fluorophenyl)-3-methoxy-4-(2-methylsulfonylphenyl)phenyl]benzonitrile is COc1c(-c2ccccc2S(C)(=O)=O)cc(-c2ccccc2C(C)=O)c(-c2ccccc2C#N)c1-c1ccccc1F.
What is the InChIKey of 2-[6-(2-acetylphenyl)-2-(2-fluorophenyl)-3-methoxy-4-(2-methylsulfonylphenyl)phenyl]benzonitrile?
The InChIKey is VSJKFXVZUXDLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FNO4S/c1-22(38)24-13-6-7-15-26(24)29-20-30(27-16-9-11-19-32(27)42(3,39)40)35(41-2)34(28-17-8-10-18-31(28)36)33(29)25-14-5-4-12-23(25)21-37/h4-20H,1-3H3.
What are the key properties of 2-[6-(2-acetylphenyl)-2-(2-fluorophenyl)-3-methoxy-4-(2-methylsulfonylphenyl)phenyl]benzonitrile?
2-[6-(2-acetylphenyl)-2-(2-fluorophenyl)-3-methoxy-4-(2-methylsulfonylphenyl)phenyl]benzonitrile has a molecular weight of 575.66 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-acetylphenyl)-2-(2-fluorophenyl)-3-methoxy-4-(2-methylsulfonylphenyl)phenyl]benzonitrile is sourced from PubChem (CID 141369654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).