1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene

C40H28F10O4S — CID 91573935

IUPAC1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene
SMILESCc1cc(C2=CCC=C2c2cc(F)c(CS(=O)(=O)Cc3cc(F)c(C4=CCC=C4c4ccc(OC(F)(F)F)c(C)c4)cc3F)cc2F)ccc1OC(F)(F)F
InChIInChI=1S/C40H28F10O4S/c1-21-13-23(9-11-37(21)53-39(45,46)47)27-5-3-7-29(27)31-17-33(41)25(15-35(31)43)19-55(51,52)20-26-16-36(44)32(18-34(26)42)30-8-4-6-28(30)24-10-12-38(22(2)14-24)54-40(48,49)50/h5-18H,3-4,19-20H2,1-2H3
InChIKeyKOZUCBNBJCSJIJ-UHFFFAOYSA-N
MW794.71 g/mol
LogP11.51
Rot. Bonds10

About 1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene

1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene (PubChem CID 91573935) has the molecular formula C40H28F10O4S and a molecular weight of 794.71 g/mol. Its IUPAC name is 1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene.

Molecular Properties

Compound Name1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene
PubChem CID91573935
Molecular FormulaC40H28F10O4S
Molecular Weight794.71 g/mol
Exact Mass794.15
IUPAC Name1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene
SMILESCc1cc(C2=CCC=C2c2cc(F)c(CS(=O)(=O)Cc3cc(F)c(C4=CCC=C4c4ccc(OC(F)(F)F)c(C)c4)cc3F)cc2F)ccc1OC(F)(F)F
InChIInChI=1S/C40H28F10O4S/c1-21-13-23(9-11-37(21)53-39(45,46)47)27-5-3-7-29(27)31-17-33(41)25(15-35(31)43)19-55(51,52)20-26-16-36(44)32(18-34(26)42)30-8-4-6-28(30)24-10-12-38(22(2)14-24)54-40(48,49)50/h5-18H,3-4,19-20H2,1-2H3
InChIKeyKOZUCBNBJCSJIJ-UHFFFAOYSA-N
XLogP11.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.71
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene with MolForge

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Related Compounds

2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene
CID 90813695
2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide
CID 22745443
3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]thiophene
CID 18183374
3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile
CID 58902818
2-methyl-4-(2-methylphenyl)-1-(trifluoromethoxy)benzene
CID 69483176
2,5-difluoro-4-[5-(hydroxymethyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]benzenesulfonamide
CID 22746963
2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene
CID 58902883
2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide
CID 23090611
4-chloro-2-methyl-1-(trifluoromethoxy)benzene;ethane
CID 143548597
4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene
CID 126760648
2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 155259554
1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene
CID 23370670

Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene?
The IUPAC name of 1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene (CID 91573935) is 1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene.
What is the SMILES notation for 1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene?
The canonical SMILES for 1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene is Cc1cc(C2=CCC=C2c2cc(F)c(CS(=O)(=O)Cc3cc(F)c(C4=CCC=C4c4ccc(OC(F)(F)F)c(C)c4)cc3F)cc2F)ccc1OC(F)(F)F.
What is the InChIKey of 1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene?
The InChIKey is KOZUCBNBJCSJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28F10O4S/c1-21-13-23(9-11-37(21)53-39(45,46)47)27-5-3-7-29(27)31-17-33(41)25(15-35(31)43)19-55(51,52)20-26-16-36(44)32(18-34(26)42)30-8-4-6-28(30)24-10-12-38(22(2)14-24)54-40(48,49)50/h5-18H,3-4,19-20H2,1-2H3.
What are the key properties of 1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene?
1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene has a molecular weight of 794.71 g/mol, XLogP of 11.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene is sourced from PubChem (CID 91573935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).