1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene

C25H28F2O — CID 19983746

IUPAC1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
SMILESCCCCOc1ccc(C#CC2CCC(c3ccc(C)cc3)CC2)c(F)c1F
InChIInChI=1S/C25H28F2O/c1-3-4-17-28-23-16-15-22(24(26)25(23)27)14-9-19-7-12-21(13-8-19)20-10-5-18(2)6-11-20/h5-6,10-11,15-16,19,21H,3-4,7-8,12-13,17H2,1-2H3
InChIKeyLAKYBMRMPSPKNN-UHFFFAOYSA-N
MW382.49 g/mol
LogP6.78
Rot. Bonds5

About 1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene

1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene (PubChem CID 19983746) has the molecular formula C25H28F2O and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene.

Molecular Properties

Compound Name1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
PubChem CID19983746
Molecular FormulaC25H28F2O
Molecular Weight382.49 g/mol
Exact Mass382.21
IUPAC Name1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
SMILESCCCCOc1ccc(C#CC2CCC(c3ccc(C)cc3)CC2)c(F)c1F
InChIInChI=1S/C25H28F2O/c1-3-4-17-28-23-16-15-22(24(26)25(23)27)14-9-19-7-12-21(13-8-19)20-10-5-18(2)6-11-20/h5-6,10-11,15-16,19,21H,3-4,7-8,12-13,17H2,1-2H3
InChIKeyLAKYBMRMPSPKNN-UHFFFAOYSA-N
XLogP6.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 56.78
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-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene
CID 19984196
1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene
CID 19984583
2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene
CID 58140566
1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19985174
2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene
CID 19985025
1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67865166
1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983671
2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene
CID 67865371
5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile
CID 19984310
2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene
CID 58140593
1-butoxy-4-(4-cyclohexylphenyl)-2,3-difluorobenzene
CID 173349643
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 1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene?
The IUPAC name of 1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene (CID 19983746) is 1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene.
What is the SMILES notation for 1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene?
The canonical SMILES for 1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene is CCCCOc1ccc(C#CC2CCC(c3ccc(C)cc3)CC2)c(F)c1F.
What is the InChIKey of 1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene?
The InChIKey is LAKYBMRMPSPKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2O/c1-3-4-17-28-23-16-15-22(24(26)25(23)27)14-9-19-7-12-21(13-8-19)20-10-5-18(2)6-11-20/h5-6,10-11,15-16,19,21H,3-4,7-8,12-13,17H2,1-2H3.
What are the key properties of 1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene?
1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene has a molecular weight of 382.49 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene is sourced from PubChem (CID 19983746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).