1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene

C26H31ClF2O3S — CID 162702661

IUPAC1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene
SMILESCCc1ccc(OCC2=C(c3ccc(Cl)cc3)CCC(F)(F)C2)c(CCCCS(C)(=O)=O)c1
InChIInChI=1S/C26H31ClF2O3S/c1-3-19-7-12-25(21(16-19)6-4-5-15-33(2,30)31)32-18-22-17-26(28,29)14-13-24(22)20-8-10-23(27)11-9-20/h7-12,16H,3-6,13-15,17-18H2,1-2H3
InChIKeyFCKJYUZTWRYXHB-UHFFFAOYSA-N
MW497.05 g/mol
LogP6.92
Rot. Bonds10

About 1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene

1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene (PubChem CID 162702661) has the molecular formula C26H31ClF2O3S and a molecular weight of 497.05 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene
PubChem CID162702661
Molecular FormulaC26H31ClF2O3S
Molecular Weight497.05 g/mol
Exact Mass496.17
IUPAC Name1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene
SMILESCCc1ccc(OCC2=C(c3ccc(Cl)cc3)CCC(F)(F)C2)c(CCCCS(C)(=O)=O)c1
InChIInChI=1S/C26H31ClF2O3S/c1-3-19-7-12-25(21(16-19)6-4-5-15-33(2,30)31)32-18-22-17-26(28,29)14-13-24(22)20-8-10-23(27)11-9-20/h7-12,16H,3-6,13-15,17-18H2,1-2H3
InChIKeyFCKJYUZTWRYXHB-UHFFFAOYSA-N
XLogP6.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.05
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene?
The IUPAC name of 1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene (CID 162702661) is 1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene?
The canonical SMILES for 1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene is CCc1ccc(OCC2=C(c3ccc(Cl)cc3)CCC(F)(F)C2)c(CCCCS(C)(=O)=O)c1.
What is the InChIKey of 1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene?
The InChIKey is FCKJYUZTWRYXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF2O3S/c1-3-19-7-12-25(21(16-19)6-4-5-15-33(2,30)31)32-18-22-17-26(28,29)14-13-24(22)20-8-10-23(27)11-9-20/h7-12,16H,3-6,13-15,17-18H2,1-2H3.
What are the key properties of 1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene?
1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene has a molecular weight of 497.05 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene is sourced from PubChem (CID 162702661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).