2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene

C29H31F3O — CID 102017850

IUPAC2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(C#Cc2ccc(C#Cc3ccc(OC(F)(F)F)cc3)cc2C)CC1
InChIInChI=1S/C29H31F3O/c1-3-4-5-6-23-7-9-24(10-8-23)13-17-27-18-14-26(21-22(27)2)12-11-25-15-19-28(20-16-25)33-29(30,31)32/h14-16,18-21,23-24H,3-10H2,1-2H3
InChIKeyDCCVPTKSTDTDAZ-UHFFFAOYSA-N
MW452.56 g/mol
LogP8.03
Rot. Bonds5

About 2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene

2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene (PubChem CID 102017850) has the molecular formula C29H31F3O and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
PubChem CID102017850
Molecular FormulaC29H31F3O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(C#Cc2ccc(C#Cc3ccc(OC(F)(F)F)cc3)cc2C)CC1
InChIInChI=1S/C29H31F3O/c1-3-4-5-6-23-7-9-24(10-8-23)13-17-27-18-14-26(21-22(27)2)12-11-25-15-19-28(20-16-25)33-29(30,31)32/h14-16,18-21,23-24H,3-10H2,1-2H3
InChIKeyDCCVPTKSTDTDAZ-UHFFFAOYSA-N
XLogP8.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 58.03
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-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 88624426
1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 18657404
1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene
CID 19984769
1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983999
7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852083
1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983671
1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 54285744
1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424848
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The IUPAC name of 2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene (CID 102017850) is 2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene.
What is the SMILES notation for 2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The canonical SMILES for 2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene is CCCCCC1CCC(C#Cc2ccc(C#Cc3ccc(OC(F)(F)F)cc3)cc2C)CC1.
What is the InChIKey of 2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The InChIKey is DCCVPTKSTDTDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3O/c1-3-4-5-6-23-7-9-24(10-8-23)13-17-27-18-14-26(21-22(27)2)12-11-25-15-19-28(20-16-25)33-29(30,31)32/h14-16,18-21,23-24H,3-10H2,1-2H3.
What are the key properties of 2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene has a molecular weight of 452.56 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene is sourced from PubChem (CID 102017850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).