1,3,5-trimethoxy-2-[(E)-3-[4-(trifluoromethoxy)phenyl]-3-[(E)-1-[4-(trifluoromethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene

C38H36F6O10S — CID 87497352

IUPAC1,3,5-trimethoxy-2-[(E)-3-[4-(trifluoromethoxy)phenyl]-3-[(E)-1-[4-(trifluoromethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene
SMILESCOc1cc(OC)c(/C=C/C(c2ccc(OC(F)(F)F)cc2)S(=O)(=O)C(/C=C/c2c(OC)cc(OC)cc2OC)c2ccc(OC(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C38H36F6O10S/c1-47-27-19-31(49-3)29(32(20-27)50-4)15-17-35(23-7-11-25(12-8-23)53-37(39,40)41)55(45,46)36(24-9-13-26(14-10-24)54-38(42,43)44)18-16-30-33(51-5)21-28(48-2)22-34(30)52-6/h7-22,35-36H,1-6H3/b17-15+,18-16+
InChIKeyUSBYRAOVZXJPJL-YTEMWHBBSA-N
MW798.75 g/mol
LogP9.16
Rot. Bonds16

About 1,3,5-trimethoxy-2-[(E)-3-[4-(trifluoromethoxy)phenyl]-3-[(E)-1-[4-(trifluoromethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene

1,3,5-trimethoxy-2-[(E)-3-[4-(trifluoromethoxy)phenyl]-3-[(E)-1-[4-(trifluoromethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene (PubChem CID 87497352) has the molecular formula C38H36F6O10S and a molecular weight of 798.75 g/mol. Its IUPAC name is 1,3,5-trimethoxy-2-[(E)-3-[4-(trifluoromethoxy)phenyl]-3-[(E)-1-[4-(trifluoromethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene.

Molecular Properties

Compound Name1,3,5-trimethoxy-2-[(E)-3-[4-(trifluoromethoxy)phenyl]-3-[(E)-1-[4-(trifluoromethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene
PubChem CID87497352
Molecular FormulaC38H36F6O10S
Molecular Weight798.75 g/mol
Exact Mass798.19
IUPAC Name1,3,5-trimethoxy-2-[(E)-3-[4-(trifluoromethoxy)phenyl]-3-[(E)-1-[4-(trifluoromethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene
SMILESCOc1cc(OC)c(/C=C/C(c2ccc(OC(F)(F)F)cc2)S(=O)(=O)C(/C=C/c2c(OC)cc(OC)cc2OC)c2ccc(OC(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C38H36F6O10S/c1-47-27-19-31(49-3)29(32(20-27)50-4)15-17-35(23-7-11-25(12-8-23)53-37(39,40)41)55(45,46)36(24-9-13-26(14-10-24)54-38(42,43)44)18-16-30-33(51-5)21-28(48-2)22-34(30)52-6/h7-22,35-36H,1-6H3/b17-15+,18-16+
InChIKeyUSBYRAOVZXJPJL-YTEMWHBBSA-N
XLogP9.16
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.75
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxy-2-[(E)-3-[4-(trifluoromethoxy)phenyl]-3-[(E)-1-[4-(trifluoromethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene?
The IUPAC name of 1,3,5-trimethoxy-2-[(E)-3-[4-(trifluoromethoxy)phenyl]-3-[(E)-1-[4-(trifluoromethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene (CID 87497352) is 1,3,5-trimethoxy-2-[(E)-3-[4-(trifluoromethoxy)phenyl]-3-[(E)-1-[4-(trifluoromethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene.
What is the SMILES notation for 1,3,5-trimethoxy-2-[(E)-3-[4-(trifluoromethoxy)phenyl]-3-[(E)-1-[4-(trifluoromethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene?
The canonical SMILES for 1,3,5-trimethoxy-2-[(E)-3-[4-(trifluoromethoxy)phenyl]-3-[(E)-1-[4-(trifluoromethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene is COc1cc(OC)c(/C=C/C(c2ccc(OC(F)(F)F)cc2)S(=O)(=O)C(/C=C/c2c(OC)cc(OC)cc2OC)c2ccc(OC(F)(F)F)cc2)c(OC)c1.
What is the InChIKey of 1,3,5-trimethoxy-2-[(E)-3-[4-(trifluoromethoxy)phenyl]-3-[(E)-1-[4-(trifluoromethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene?
The InChIKey is USBYRAOVZXJPJL-YTEMWHBBSA-N. The full InChI is InChI=1S/C38H36F6O10S/c1-47-27-19-31(49-3)29(32(20-27)50-4)15-17-35(23-7-11-25(12-8-23)53-37(39,40)41)55(45,46)36(24-9-13-26(14-10-24)54-38(42,43)44)18-16-30-33(51-5)21-28(48-2)22-34(30)52-6/h7-22,35-36H,1-6H3/b17-15+,18-16+.
What are the key properties of 1,3,5-trimethoxy-2-[(E)-3-[4-(trifluoromethoxy)phenyl]-3-[(E)-1-[4-(trifluoromethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene?
1,3,5-trimethoxy-2-[(E)-3-[4-(trifluoromethoxy)phenyl]-3-[(E)-1-[4-(trifluoromethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene has a molecular weight of 798.75 g/mol, XLogP of 9.16, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxy-2-[(E)-3-[4-(trifluoromethoxy)phenyl]-3-[(E)-1-[4-(trifluoromethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene is sourced from PubChem (CID 87497352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).