(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile

C24H16Cl2F3NO4S — CID 2414859

IUPAC(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)S(=O)(=O)c2cc(Cl)ccc2Cl)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16Cl2F3NO4S/c1-33-22-11-15(10-19(13-30)35(31,32)23-12-18(25)6-7-20(23)26)5-8-21(22)34-14-16-3-2-4-17(9-16)24(27,28)29/h2-12H,14H2,1H3/b19-10+
InChIKeyYGCUELZTAGBSRC-VXLYETTFSA-N
MW542.36 g/mol
LogP6.94
Rot. Bonds7

About (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile

(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile (PubChem CID 2414859) has the molecular formula C24H16Cl2F3NO4S and a molecular weight of 542.36 g/mol. Its IUPAC name is (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
PubChem CID2414859
Molecular FormulaC24H16Cl2F3NO4S
Molecular Weight542.36 g/mol
Exact Mass541.01
IUPAC Name(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)S(=O)(=O)c2cc(Cl)ccc2Cl)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16Cl2F3NO4S/c1-33-22-11-15(10-19(13-30)35(31,32)23-12-18(25)6-7-20(23)26)5-8-21(22)34-14-16-3-2-4-17(9-16)24(27,28)29/h2-12H,14H2,1H3/b19-10+
InChIKeyYGCUELZTAGBSRC-VXLYETTFSA-N
XLogP6.94
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.36
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 51427756
methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 17388997
(E)-2-benzoyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 6174511
2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide
CID 3250792
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2714192
(Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 1186479
prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 43012175
(E)-2-(benzenesulfonyl)-3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 2209005
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
CID 29154557
(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 17279952
2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 4679244
(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 29037178

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile (CID 2414859) is (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile is COc1cc(/C=C(\C#N)S(=O)(=O)c2cc(Cl)ccc2Cl)ccc1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile?
The InChIKey is YGCUELZTAGBSRC-VXLYETTFSA-N. The full InChI is InChI=1S/C24H16Cl2F3NO4S/c1-33-22-11-15(10-19(13-30)35(31,32)23-12-18(25)6-7-20(23)26)5-8-21(22)34-14-16-3-2-4-17(9-16)24(27,28)29/h2-12H,14H2,1H3/b19-10+.
What are the key properties of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile?
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile has a molecular weight of 542.36 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 2414859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).