4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile

C81H74F7N3O14S3 — CID 158947361

IUPAC4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile
SMILESCC(C)(C)CC(=O)CS(=O)(=O)c1cc(C#N)ccc1Oc1cccc(-c2ccc(C(F)F)cc2)c1.CC(C)(C)CC(=O)CS(=O)(=O)c1cc(C#N)ccc1Oc1cccc(-c2ccc(OC(F)(F)F)cc2)c1.CC(C)(C)CC(=O)CS(=O)(=O)c1cc(C#N)ccc1Oc1cccc(-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C27H24F3NO5S.C27H25F2NO5S.C27H25F2NO4S/c1-26(2,3)15-21(32)17-37(33,34)25-13-18(16-31)7-12-24(25)35-23-6-4-5-20(14-23)19-8-10-22(11-9-19)36-27(28,29)30;1-27(2,3)15-21(31)17-36(32,33)25-13-18(16-30)7-12-24(25)34-23-6-4-5-20(14-23)19-8-10-22(11-9-19)35-26(28)29;1-27(2,3)15-22(31)17-35(32,33)25-13-18(16-30)7-12-24(25)34-23-6-4-5-21(14-23)19-8-10-20(11-9-19)26(28)29/h4-14H,15,17H2,1-3H3;4-14,26H,15,17H2,1-3H3;4-14,26H,15,17H2,1-3H3
InChIKeyJKZIRBXKAZQSDN-UHFFFAOYSA-N
MW1542.68 g/mol
LogP19.83
Rot. Bonds25

About 4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile

4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile (PubChem CID 158947361) has the molecular formula C81H74F7N3O14S3 and a molecular weight of 1542.68 g/mol. Its IUPAC name is 4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile
PubChem CID158947361
Molecular FormulaC81H74F7N3O14S3
Molecular Weight1542.68 g/mol
Exact Mass1541.42
IUPAC Name4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile
SMILESCC(C)(C)CC(=O)CS(=O)(=O)c1cc(C#N)ccc1Oc1cccc(-c2ccc(C(F)F)cc2)c1.CC(C)(C)CC(=O)CS(=O)(=O)c1cc(C#N)ccc1Oc1cccc(-c2ccc(OC(F)(F)F)cc2)c1.CC(C)(C)CC(=O)CS(=O)(=O)c1cc(C#N)ccc1Oc1cccc(-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C27H24F3NO5S.C27H25F2NO5S.C27H25F2NO4S/c1-26(2,3)15-21(32)17-37(33,34)25-13-18(16-31)7-12-24(25)35-23-6-4-5-20(14-23)19-8-10-22(11-9-19)36-27(28,29)30;1-27(2,3)15-21(31)17-36(32,33)25-13-18(16-30)7-12-24(25)34-23-6-4-5-20(14-23)19-8-10-22(11-9-19)35-26(28)29;1-27(2,3)15-22(31)17-35(32,33)25-13-18(16-30)7-12-24(25)34-23-6-4-5-21(14-23)19-8-10-20(11-9-19)26(28)29/h4-14H,15,17H2,1-3H3;4-14,26H,15,17H2,1-3H3;4-14,26H,15,17H2,1-3H3
InChIKeyJKZIRBXKAZQSDN-UHFFFAOYSA-N
XLogP19.83
TPSA271.15 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001542.68
LogP ≤ 519.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile with MolForge

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Related Compounds

4-[3-[4-cyano-2-(4,4-dimethyl-2-oxopentyl)sulfonylphenoxy]phenyl]-N,N-dimethylbenzamide;4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile
CID 160642827
1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea
CID 155373228
1-(difluoromethoxy)-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134622409
4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 156599982
1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea
CID 162435787
4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile
CID 144776687
1-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethanol
CID 154304845
4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide
CID 155373284
2-(difluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]-1-(trifluoromethyl)benzene
CID 134622401
3-(difluoromethoxy)benzonitrile
CID 2736988
3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile
CID 121228509
2-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 176514336

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile?
The IUPAC name of 4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile (CID 158947361) is 4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile is CC(C)(C)CC(=O)CS(=O)(=O)c1cc(C#N)ccc1Oc1cccc(-c2ccc(C(F)F)cc2)c1.CC(C)(C)CC(=O)CS(=O)(=O)c1cc(C#N)ccc1Oc1cccc(-c2ccc(OC(F)(F)F)cc2)c1.CC(C)(C)CC(=O)CS(=O)(=O)c1cc(C#N)ccc1Oc1cccc(-c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile?
The InChIKey is JKZIRBXKAZQSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO5S.C27H25F2NO5S.C27H25F2NO4S/c1-26(2,3)15-21(32)17-37(33,34)25-13-18(16-31)7-12-24(25)35-23-6-4-5-20(14-23)19-8-10-22(11-9-19)36-27(28,29)30;1-27(2,3)15-21(31)17-36(32,33)25-13-18(16-30)7-12-24(25)34-23-6-4-5-20(14-23)19-8-10-22(11-9-19)35-26(28)29;1-27(2,3)15-22(31)17-35(32,33)25-13-18(16-30)7-12-24(25)34-23-6-4-5-21(14-23)19-8-10-20(11-9-19)26(28)29/h4-14H,15,17H2,1-3H3;4-14,26H,15,17H2,1-3H3;4-14,26H,15,17H2,1-3H3.
What are the key properties of 4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile?
4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile has a molecular weight of 1542.68 g/mol, XLogP of 19.83, 25 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile is sourced from PubChem (CID 158947361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).