2-[2,4-dicyano-3-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile

C29H21F3N4O3S — CID 151724239

IUPAC2-[2,4-dicyano-3-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
SMILESCC(C)Oc1cc(C#N)c(Oc2ccc(C#N)c(Sc3ccc(C(F)(F)F)cc3)c2C#N)c(C#N)c1OC(C)C
InChIInChI=1S/C29H21F3N4O3S/c1-16(2)37-25-11-19(13-34)26(23(15-36)27(25)38-17(3)4)39-24-10-5-18(12-33)28(22(24)14-35)40-21-8-6-20(7-9-21)29(30,31)32/h5-11,16-17H,1-4H3
InChIKeyRJFQDFZIZDAXOV-UHFFFAOYSA-N
MW562.57 g/mol
LogP7.71
Rot. Bonds8

About 2-[2,4-dicyano-3-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile

2-[2,4-dicyano-3-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile (PubChem CID 151724239) has the molecular formula C29H21F3N4O3S and a molecular weight of 562.57 g/mol. Its IUPAC name is 2-[2,4-dicyano-3-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[2,4-dicyano-3-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
PubChem CID151724239
Molecular FormulaC29H21F3N4O3S
Molecular Weight562.57 g/mol
Exact Mass562.13
IUPAC Name2-[2,4-dicyano-3-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
SMILESCC(C)Oc1cc(C#N)c(Oc2ccc(C#N)c(Sc3ccc(C(F)(F)F)cc3)c2C#N)c(C#N)c1OC(C)C
InChIInChI=1S/C29H21F3N4O3S/c1-16(2)37-25-11-19(13-34)26(23(15-36)27(25)38-17(3)4)39-24-10-5-18(12-33)28(22(24)14-35)40-21-8-6-20(7-9-21)29(30,31)32/h5-11,16-17H,1-4H3
InChIKeyRJFQDFZIZDAXOV-UHFFFAOYSA-N
XLogP7.71
TPSA122.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile
CID 90016050
2-(2-methylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
CID 162779047
2-(2,4-dimethylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
CID 90015427
2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
CID 90015377
4,5-di(propan-2-yloxy)benzene-1,2-dicarbonitrile
CID 141478282
5-(disulfanyl)-2-propan-2-yloxybenzonitrile
CID 123603788
4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile
CID 135071934
2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1H-indole-7-carbonitrile
CID 174993086
2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile
CID 175588173
2-propan-2-yloxy-5-(trifluoromethyl)aniline;hydrochloride
CID 2894791
2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile
CID 79523105
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dicyano-3-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[2,4-dicyano-3-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile (CID 151724239) is 2-[2,4-dicyano-3-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[2,4-dicyano-3-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[2,4-dicyano-3-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile is CC(C)Oc1cc(C#N)c(Oc2ccc(C#N)c(Sc3ccc(C(F)(F)F)cc3)c2C#N)c(C#N)c1OC(C)C.
What is the InChIKey of 2-[2,4-dicyano-3-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
The InChIKey is RJFQDFZIZDAXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O3S/c1-16(2)37-25-11-19(13-34)26(23(15-36)27(25)38-17(3)4)39-24-10-5-18(12-33)28(22(24)14-35)40-21-8-6-20(7-9-21)29(30,31)32/h5-11,16-17H,1-4H3.
What are the key properties of 2-[2,4-dicyano-3-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
2-[2,4-dicyano-3-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile has a molecular weight of 562.57 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dicyano-3-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 151724239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).