2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene

C26H38F2O — CID 19985025

IUPAC2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene
SMILESCCCCCCOc1ccc(C#CC2CCC(CCCCCC)CC2)c(F)c1F
InChIInChI=1S/C26H38F2O/c1-3-5-7-9-11-21-12-14-22(15-13-21)16-17-23-18-19-24(26(28)25(23)27)29-20-10-8-6-4-2/h18-19,21-22H,3-15,20H2,1-2H3
InChIKeyYVXFHODSHZUPCJ-UHFFFAOYSA-N
MW404.59 g/mol
LogP8.05
Rot. Bonds11

About 2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene

2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene (PubChem CID 19985025) has the molecular formula C26H38F2O and a molecular weight of 404.59 g/mol. Its IUPAC name is 2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene
PubChem CID19985025
Molecular FormulaC26H38F2O
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene
SMILESCCCCCCOc1ccc(C#CC2CCC(CCCCCC)CC2)c(F)c1F
InChIInChI=1S/C26H38F2O/c1-3-5-7-9-11-21-12-14-22(15-13-21)16-17-23-18-19-24(26(28)25(23)27)29-20-10-8-6-4-2/h18-19,21-22H,3-15,20H2,1-2H3
InChIKeyYVXFHODSHZUPCJ-UHFFFAOYSA-N
XLogP8.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 58.05
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

1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19985174
1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983671
1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene
CID 19984196
1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene
CID 19984583
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene
CID 68646201
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene
CID 67865371
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
CID 19983746
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene?
The IUPAC name of 2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene (CID 19985025) is 2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene?
The canonical SMILES for 2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene is CCCCCCOc1ccc(C#CC2CCC(CCCCCC)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene?
The InChIKey is YVXFHODSHZUPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2O/c1-3-5-7-9-11-21-12-14-22(15-13-21)16-17-23-18-19-24(26(28)25(23)27)29-20-10-8-6-4-2/h18-19,21-22H,3-15,20H2,1-2H3.
What are the key properties of 2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene?
2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene has a molecular weight of 404.59 g/mol, XLogP of 8.05, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene is sourced from PubChem (CID 19985025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).