4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene

C29H33F — CID 18939963

IUPAC4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene
SMILESCC#CCC1CCC(c2ccc(C#Cc3ccc(CCCCC)c(F)c3)cc2)CC1
InChIInChI=1S/C29H33F/c1-3-5-7-9-28-21-16-25(22-29(28)30)11-10-24-14-19-27(20-15-24)26-17-12-23(13-18-26)8-6-4-2/h14-16,19-23,26H,3,5,7-9,12-13,17-18H2,1-2H3
InChIKeyNYGJDGOGVWWGAB-UHFFFAOYSA-N
MW400.58 g/mol
LogP7.65
Rot. Bonds6

About 4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene

4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene (PubChem CID 18939963) has the molecular formula C29H33F and a molecular weight of 400.58 g/mol. Its IUPAC name is 4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene.

Molecular Properties

Compound Name4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene
PubChem CID18939963
Molecular FormulaC29H33F
Molecular Weight400.58 g/mol
Exact Mass400.26
IUPAC Name4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene
SMILESCC#CCC1CCC(c2ccc(C#Cc3ccc(CCCCC)c(F)c3)cc2)CC1
InChIInChI=1S/C29H33F/c1-3-5-7-9-28-21-16-25(22-29(28)30)11-10-24-14-19-27(20-15-24)26-17-12-23(13-18-26)8-6-4-2/h14-16,19-23,26H,3,5,7-9,12-13,17-18H2,1-2H3
InChIKeyNYGJDGOGVWWGAB-UHFFFAOYSA-N
XLogP7.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 57.65
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'}

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Related Compounds

2-fluoro-4-[2-[4-(4-hept-2-ynylcyclohexyl)phenyl]ethynyl]-1-propylbenzene
CID 18939999
4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene
CID 19984644
1-butyl-4-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112211
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene
CID 19984920
2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112264
1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene
CID 139877253
1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139876757
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
4-cyclohexyl-2-fluoro-1-pentylbenzene
CID 59931429
6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139877146

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene?
The IUPAC name of 4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene (CID 18939963) is 4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene.
What is the SMILES notation for 4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene?
The canonical SMILES for 4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene is CC#CCC1CCC(c2ccc(C#Cc3ccc(CCCCC)c(F)c3)cc2)CC1.
What is the InChIKey of 4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene?
The InChIKey is NYGJDGOGVWWGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F/c1-3-5-7-9-28-21-16-25(22-29(28)30)11-10-24-14-19-27(20-15-24)26-17-12-23(13-18-26)8-6-4-2/h14-16,19-23,26H,3,5,7-9,12-13,17-18H2,1-2H3.
What are the key properties of 4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene?
4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene has a molecular weight of 400.58 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene is sourced from PubChem (CID 18939963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).