4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile

C32H22F2N2O2S — CID 87211067

IUPAC4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile
SMILESN#Cc1ccc(C(/C=C/c2ccc(F)cc2)S(=O)(=O)C(/C=C/c2ccc(F)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C32H22F2N2O2S/c33-29-15-5-23(6-16-29)9-19-31(27-11-1-25(21-35)2-12-27)39(37,38)32(28-13-3-26(22-36)4-14-28)20-10-24-7-17-30(34)18-8-24/h1-20,31-32H/b19-9+,20-10+
InChIKeyXHHUIUHBUNSNOW-LQGKIZFRSA-N
MW536.60 g/mol
LogP7.33
Rot. Bonds8

About 4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile

4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile (PubChem CID 87211067) has the molecular formula C32H22F2N2O2S and a molecular weight of 536.60 g/mol. Its IUPAC name is 4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile
PubChem CID87211067
Molecular FormulaC32H22F2N2O2S
Molecular Weight536.60 g/mol
Exact Mass536.14
IUPAC Name4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile
SMILESN#Cc1ccc(C(/C=C/c2ccc(F)cc2)S(=O)(=O)C(/C=C/c2ccc(F)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C32H22F2N2O2S/c33-29-15-5-23(6-16-29)9-19-31(27-11-1-25(21-35)2-12-27)39(37,38)32(28-13-3-26(22-36)4-14-28)20-10-24-7-17-30(34)18-8-24/h1-20,31-32H/b19-9+,20-10+
InChIKeyXHHUIUHBUNSNOW-LQGKIZFRSA-N
XLogP7.33
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile?
The IUPAC name of 4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile (CID 87211067) is 4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile is N#Cc1ccc(C(/C=C/c2ccc(F)cc2)S(=O)(=O)C(/C=C/c2ccc(F)cc2)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile?
The InChIKey is XHHUIUHBUNSNOW-LQGKIZFRSA-N. The full InChI is InChI=1S/C32H22F2N2O2S/c33-29-15-5-23(6-16-29)9-19-31(27-11-1-25(21-35)2-12-27)39(37,38)32(28-13-3-26(22-36)4-14-28)20-10-24-7-17-30(34)18-8-24/h1-20,31-32H/b19-9+,20-10+.
What are the key properties of 4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile?
4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile has a molecular weight of 536.60 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile is sourced from PubChem (CID 87211067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).