5-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene

C38H28Cl2F4O4S — CID 90814025

IUPAC5-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene
SMILESCOc1cc(C2=CCC=C2c2cc(F)c(CS(=O)(=O)Cc3c(F)cc(C4=CCC=C4c4ccc(Cl)c(OC)c4)cc3F)c(F)c2)ccc1Cl
InChIInChI=1S/C38H28Cl2F4O4S/c1-47-37-17-21(9-11-31(37)39)25-5-3-7-27(25)23-13-33(41)29(34(42)14-23)19-49(45,46)20-30-35(43)15-24(16-36(30)44)28-8-4-6-26(28)22-10-12-32(40)38(18-22)48-2/h5-18H,3-4,19-20H2,1-2H3
InChIKeyHTFYXNAMUSNWGL-UHFFFAOYSA-N
MW727.60 g/mol
LogP10.42
Rot. Bonds10

About 5-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene

5-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene (PubChem CID 90814025) has the molecular formula C38H28Cl2F4O4S and a molecular weight of 727.60 g/mol. Its IUPAC name is 5-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene
PubChem CID90814025
Molecular FormulaC38H28Cl2F4O4S
Molecular Weight727.60 g/mol
Exact Mass726.10
IUPAC Name5-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene
SMILESCOc1cc(C2=CCC=C2c2cc(F)c(CS(=O)(=O)Cc3c(F)cc(C4=CCC=C4c4ccc(Cl)c(OC)c4)cc3F)c(F)c2)ccc1Cl
InChIInChI=1S/C38H28Cl2F4O4S/c1-47-37-17-21(9-11-31(37)39)25-5-3-7-27(25)23-13-33(41)29(34(42)14-23)19-49(45,46)20-30-35(43)15-24(16-36(30)44)28-8-4-6-26(28)22-10-12-32(40)38(18-22)48-2/h5-18H,3-4,19-20H2,1-2H3
InChIKeyHTFYXNAMUSNWGL-UHFFFAOYSA-N
XLogP10.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.60
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene with MolForge

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Related Compounds

1-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-4-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluorophenyl]methylsulfonylmethyl]-2,5-difluorobenzene
CID 90784592
5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene
CID 91390366
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
4-[5-(3-fluoro-4-methoxyphenyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370587
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
4-[5-(4-chloro-3-fluorophenyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370417
4-[2-(4-chloro-3-methoxyphenyl)cyclopenten-1-yl]-2,5-difluorobenzenesulfonamide
CID 22746101
4-[(4-chloro-3-methoxyphenyl)methylsulfonylmethyl]-1-methylpyrazole
CID 167814352
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
5-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene
CID 22746687
3-(4-chloro-3-methoxyphenyl)-1H-indene
CID 14371616
1,3-dichloro-5-(4-chloro-3-methoxyphenyl)benzene
CID 118811160

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene?
The IUPAC name of 5-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene (CID 90814025) is 5-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene is COc1cc(C2=CCC=C2c2cc(F)c(CS(=O)(=O)Cc3c(F)cc(C4=CCC=C4c4ccc(Cl)c(OC)c4)cc3F)c(F)c2)ccc1Cl.
What is the InChIKey of 5-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene?
The InChIKey is HTFYXNAMUSNWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28Cl2F4O4S/c1-47-37-17-21(9-11-31(37)39)25-5-3-7-27(25)23-13-33(41)29(34(42)14-23)19-49(45,46)20-30-35(43)15-24(16-36(30)44)28-8-4-6-26(28)22-10-12-32(40)38(18-22)48-2/h5-18H,3-4,19-20H2,1-2H3.
What are the key properties of 5-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene?
5-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene has a molecular weight of 727.60 g/mol, XLogP of 10.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(4-chloro-3-methoxyphenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene is sourced from PubChem (CID 90814025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).