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

C38H28Cl2F4O2S — CID 90975777

IUPAC1-[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
SMILESCc1ccc(C2=C(c3cc(F)c(CS(=O)(=O)Cc4cc(F)c(C5=C(c6ccc(C)c(Cl)c6)CC=C5)cc4F)cc3F)C=CC2)cc1Cl
InChIInChI=1S/C38H28Cl2F4O2S/c1-21-9-11-23(13-33(21)39)27-5-3-7-29(27)31-17-35(41)25(15-37(31)43)19-47(45,46)20-26-16-38(44)32(18-36(26)42)30-8-4-6-28(30)24-12-10-22(2)34(40)14-24/h3-4,7-18H,5-6,19-20H2,1-2H3
InChIKeyQMTBHLPXHYOTSC-UHFFFAOYSA-N
MW695.61 g/mol
LogP11.02
Rot. Bonds8

About 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

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 (PubChem CID 90975777) has the molecular formula C38H28Cl2F4O2S and a molecular weight of 695.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID90975777
Molecular FormulaC38H28Cl2F4O2S
Molecular Weight695.61 g/mol
Exact Mass694.11
IUPAC Name1-[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
SMILESCc1ccc(C2=C(c3cc(F)c(CS(=O)(=O)Cc4cc(F)c(C5=C(c6ccc(C)c(Cl)c6)CC=C5)cc4F)cc3F)C=CC2)cc1Cl
InChIInChI=1S/C38H28Cl2F4O2S/c1-21-9-11-23(13-33(21)39)27-5-3-7-29(27)31-17-35(41)25(15-37(31)43)19-47(45,46)20-26-16-38(44)32(18-36(26)42)30-8-4-6-28(30)24-12-10-22(2)34(40)14-24/h3-4,7-18H,5-6,19-20H2,1-2H3
InChIKeyQMTBHLPXHYOTSC-UHFFFAOYSA-N
XLogP11.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.61
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C2=C(c3cc(F)c(CS(=O)(=O)Cc4cc(F)c(C5=C(c6ccc(C)c(Cl)c6)CC=C5)cc4F)cc3F)C=CC2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is QMTBHLPXHYOTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28Cl2F4O2S/c1-21-9-11-23(13-33(21)39)27-5-3-7-29(27)31-17-35(41)25(15-37(31)43)19-47(45,46)20-26-16-38(44)32(18-36(26)42)30-8-4-6-28(30)24-12-10-22(2)34(40)14-24/h3-4,7-18H,5-6,19-20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 695.61 g/mol, XLogP of 11.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90975777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).