1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene

C24H24F4O2 — CID 70961295

IUPAC1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
SMILESCCOCc1ccc(C2CCC(C#Cc3ccc(OC)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C24H24F4O2/c1-3-30-14-18-10-12-19(23(27)22(18)26)16-7-4-15(5-8-16)6-9-17-11-13-20(29-2)24(28)21(17)25/h10-13,15-16H,3-5,7-8,14H2,1-2H3
InChIKeyNAWWRIMBFIIONM-UHFFFAOYSA-N
MW420.45 g/mol
LogP6.11
Rot. Bonds5

About 1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene

1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene (PubChem CID 70961295) has the molecular formula C24H24F4O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
PubChem CID70961295
Molecular FormulaC24H24F4O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
SMILESCCOCc1ccc(C2CCC(C#Cc3ccc(OC)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C24H24F4O2/c1-3-30-14-18-10-12-19(23(27)22(18)26)16-7-4-15(5-8-16)6-9-17-11-13-20(29-2)24(28)21(17)25/h10-13,15-16H,3-5,7-8,14H2,1-2H3
InChIKeyNAWWRIMBFIIONM-UHFFFAOYSA-N
XLogP6.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.45
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 58140691
4-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol
CID 70820076
1-[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 70946168
4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol
CID 70820074
1-(ethoxymethyl)-2,3-difluoro-4-[4-(2-fluoro-4-methylphenyl)cyclohexyl]benzene
CID 58141163
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene
CID 68646201
1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 70946090
2,3-difluoro-1-methoxy-4-(4-methylcyclohexyl)benzene;ethane
CID 142351768
2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene
CID 58140566
1-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 58141211
1-ethoxy-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 58140713
1-[2-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]ethyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 143909052

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene?
The IUPAC name of 1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene (CID 70961295) is 1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene is CCOCc1ccc(C2CCC(C#Cc3ccc(OC)c(F)c3F)CC2)c(F)c1F.
What is the InChIKey of 1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene?
The InChIKey is NAWWRIMBFIIONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4O2/c1-3-30-14-18-10-12-19(23(27)22(18)26)16-7-4-15(5-8-16)6-9-17-11-13-20(29-2)24(28)21(17)25/h10-13,15-16H,3-5,7-8,14H2,1-2H3.
What are the key properties of 1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene?
1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene has a molecular weight of 420.45 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene is sourced from PubChem (CID 70961295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).