1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene

C29H37F — CID 57113325

IUPAC1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
SMILESCCCCCC1CCC(C#Cc2ccc(-c3ccc(CCCC)cc3)c(F)c2)CC1
InChIInChI=1S/C29H37F/c1-3-5-7-9-24-10-12-25(13-11-24)14-15-26-18-21-28(29(30)22-26)27-19-16-23(17-20-27)8-6-4-2/h16-22,24-25H,3-13H2,1-2H3
InChIKeyVQPPUKSTMPHOMY-UHFFFAOYSA-N
MW404.61 g/mol
LogP8.57
Rot. Bonds8

About 1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene

1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene (PubChem CID 57113325) has the molecular formula C29H37F and a molecular weight of 404.61 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
PubChem CID57113325
Molecular FormulaC29H37F
Molecular Weight404.61 g/mol
Exact Mass404.29
IUPAC Name1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
SMILESCCCCCC1CCC(C#Cc2ccc(-c3ccc(CCCC)cc3)c(F)c2)CC1
InChIInChI=1S/C29H37F/c1-3-5-7-9-24-10-12-25(13-11-24)14-15-26-18-21-28(29(30)22-26)27-19-16-23(17-20-27)8-6-4-2/h16-22,24-25H,3-13H2,1-2H3
InChIKeyVQPPUKSTMPHOMY-UHFFFAOYSA-N
XLogP8.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.61
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 70382319
4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene
CID 70382514
[2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217972
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
CID 19984313
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene
CID 139855353
1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19984872
1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855938
2-fluoro-4-propyl-1-[4-[2-(4-prop-1-ynylcyclohexyl)ethyl]phenyl]benzene
CID 18653634
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54097147
1-pentyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424858
1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67858554

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene?
The IUPAC name of 1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene (CID 57113325) is 1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene.
What is the SMILES notation for 1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene?
The canonical SMILES for 1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene is CCCCCC1CCC(C#Cc2ccc(-c3ccc(CCCC)cc3)c(F)c2)CC1.
What is the InChIKey of 1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene?
The InChIKey is VQPPUKSTMPHOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F/c1-3-5-7-9-24-10-12-25(13-11-24)14-15-26-18-21-28(29(30)22-26)27-19-16-23(17-20-27)8-6-4-2/h16-22,24-25H,3-13H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene?
1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene has a molecular weight of 404.61 g/mol, XLogP of 8.57, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene is sourced from PubChem (CID 57113325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).