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

C38H28Cl2F4O4S — CID 90784592

IUPAC1-[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
SMILESCOc1cc(C2=CCC=C2c2cc(F)c(CS(=O)(=O)Cc3cc(F)c(C4=CCC=C4c4ccc(Cl)c(OC)c4)cc3F)cc2F)ccc1Cl
InChIInChI=1S/C38H28Cl2F4O4S/c1-47-37-15-21(9-11-31(37)39)25-5-3-7-27(25)29-17-33(41)23(13-35(29)43)19-49(45,46)20-24-14-36(44)30(18-34(24)42)28-8-4-6-26(28)22-10-12-32(40)38(16-22)48-2/h5-18H,3-4,19-20H2,1-2H3
InChIKeyBUJCPLRGIWGLMU-UHFFFAOYSA-N
MW727.60 g/mol
LogP10.42
Rot. Bonds10

About 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

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 (PubChem CID 90784592) has the molecular formula C38H28Cl2F4O4S and a molecular weight of 727.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID90784592
Molecular FormulaC38H28Cl2F4O4S
Molecular Weight727.60 g/mol
Exact Mass726.10
IUPAC Name1-[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
SMILESCOc1cc(C2=CCC=C2c2cc(F)c(CS(=O)(=O)Cc3cc(F)c(C4=CCC=C4c4ccc(Cl)c(OC)c4)cc3F)cc2F)ccc1Cl
InChIInChI=1S/C38H28Cl2F4O4S/c1-47-37-15-21(9-11-31(37)39)25-5-3-7-27(25)29-17-33(41)23(13-35(29)43)19-49(45,46)20-24-14-36(44)30(18-34(24)42)28-8-4-6-26(28)22-10-12-32(40)38(16-22)48-2/h5-18H,3-4,19-20H2,1-2H3
InChIKeyBUJCPLRGIWGLMU-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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
1-[2-(3-chloro-4-methylphenyl)cyclopenta-1,4-dien-1-yl]-4-[[4-[2-(3-chloro-4-methylphenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluorophenyl]methylsulfonylmethyl]-2,5-difluorobenzene
CID 90975777
4-[2-(4-chloro-3-methoxyphenyl)cyclopenten-1-yl]-2,5-difluorobenzenesulfonamide
CID 22746101
4-[5-(3-fluoro-4-methoxyphenyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370587
4-(4-chloro-3-methoxyphenyl)-3-fluoroaniline
CID 79711769
4-[4-(4-chloro-3-methoxyphenyl)-5-oxo-2H-furan-3-yl]-2,5-difluorobenzenesulfonamide
CID 22746994
4-[5-(4-chloro-3-fluorophenyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370417
3-(4-chloro-3-methoxyphenyl)-1H-indene
CID 14371616
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
4-[(4-chloro-3-methoxyphenyl)methylsulfonylmethyl]-1-methylpyrazole
CID 167814352

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2=CCC=C2c2cc(F)c(CS(=O)(=O)Cc3cc(F)c(C4=CCC=C4c4ccc(Cl)c(OC)c4)cc3F)cc2F)ccc1Cl.
What is the InChIKey of 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?
The InChIKey is BUJCPLRGIWGLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28Cl2F4O4S/c1-47-37-15-21(9-11-31(37)39)25-5-3-7-27(25)29-17-33(41)23(13-35(29)43)19-49(45,46)20-24-14-36(44)30(18-34(24)42)28-8-4-6-26(28)22-10-12-32(40)38(16-22)48-2/h5-18H,3-4,19-20H2,1-2H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 90784592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).