2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene

C26H29F3O — CID 58140593

IUPAC2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene
SMILESCCCCCOc1ccc(C2CCC(C#Cc3ccc(C)c(F)c3)CC2)c(F)c1F
InChIInChI=1S/C26H29F3O/c1-3-4-5-16-30-24-15-14-22(25(28)26(24)29)21-12-10-19(11-13-21)8-9-20-7-6-18(2)23(27)17-20/h6-7,14-15,17,19,21H,3-5,10-13,16H2,1-2H3
InChIKeyKEPPTWNVXJZOFC-UHFFFAOYSA-N
MW414.51 g/mol
LogP7.31
Rot. Bonds6

About 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene

2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene (PubChem CID 58140593) has the molecular formula C26H29F3O and a molecular weight of 414.51 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene
PubChem CID58140593
Molecular FormulaC26H29F3O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene
SMILESCCCCCOc1ccc(C2CCC(C#Cc3ccc(C)c(F)c3)CC2)c(F)c1F
InChIInChI=1S/C26H29F3O/c1-3-4-5-16-30-24-15-14-22(25(28)26(24)29)21-12-10-19(11-13-21)8-9-20-7-6-18(2)23(27)17-20/h6-7,14-15,17,19,21H,3-5,10-13,16H2,1-2H3
InChIKeyKEPPTWNVXJZOFC-UHFFFAOYSA-N
XLogP7.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene
CID 58140566
1-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethynyl]-2-fluorophenyl]butan-1-ol
CID 70961310
2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene
CID 58140715
1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene
CID 88856310
1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene
CID 88856456
1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene
CID 19984583
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
CID 19983746
1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 122643372
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene
CID 58140572

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene (CID 58140593) is 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene is CCCCCOc1ccc(C2CCC(C#Cc3ccc(C)c(F)c3)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene?
The InChIKey is KEPPTWNVXJZOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3O/c1-3-4-5-16-30-24-15-14-22(25(28)26(24)29)21-12-10-19(11-13-21)8-9-20-7-6-18(2)23(27)17-20/h6-7,14-15,17,19,21H,3-5,10-13,16H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene?
2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene has a molecular weight of 414.51 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene is sourced from PubChem (CID 58140593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).