2-fluoro-4-[2-[4-(4-hept-2-ynylcyclohexyl)phenyl]ethynyl]-1-propylbenzene

C30H35F — CID 18939999

IUPAC2-fluoro-4-[2-[4-(4-hept-2-ynylcyclohexyl)phenyl]ethynyl]-1-propylbenzene
SMILESCCCCC#CCC1CCC(c2ccc(C#Cc3ccc(CCC)c(F)c3)cc2)CC1
InChIInChI=1S/C30H35F/c1-3-5-6-7-8-10-24-13-18-27(19-14-24)28-20-15-25(16-21-28)11-12-26-17-22-29(9-4-2)30(31)23-26/h15-17,20-24,27H,3-6,9-10,13-14,18-19H2,1-2H3
InChIKeyDOUAGTUCRXIFHG-UHFFFAOYSA-N
MW414.61 g/mol
LogP8.04
Rot. Bonds6

About 2-fluoro-4-[2-[4-(4-hept-2-ynylcyclohexyl)phenyl]ethynyl]-1-propylbenzene

2-fluoro-4-[2-[4-(4-hept-2-ynylcyclohexyl)phenyl]ethynyl]-1-propylbenzene (PubChem CID 18939999) has the molecular formula C30H35F and a molecular weight of 414.61 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-(4-hept-2-ynylcyclohexyl)phenyl]ethynyl]-1-propylbenzene.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-(4-hept-2-ynylcyclohexyl)phenyl]ethynyl]-1-propylbenzene
PubChem CID18939999
Molecular FormulaC30H35F
Molecular Weight414.61 g/mol
Exact Mass414.27
IUPAC Name2-fluoro-4-[2-[4-(4-hept-2-ynylcyclohexyl)phenyl]ethynyl]-1-propylbenzene
SMILESCCCCC#CCC1CCC(c2ccc(C#Cc3ccc(CCC)c(F)c3)cc2)CC1
InChIInChI=1S/C30H35F/c1-3-5-6-7-8-10-24-13-18-27(19-14-24)28-20-15-25(16-21-28)11-12-26-17-22-29(9-4-2)30(31)23-26/h15-17,20-24,27H,3-6,9-10,13-14,18-19H2,1-2H3
InChIKeyDOUAGTUCRXIFHG-UHFFFAOYSA-N
XLogP8.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 58.04
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

4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene
CID 18939963
6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139877146
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
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene
CID 19984644
4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 22112379
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene
CID 22112477
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67864505

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-(4-hept-2-ynylcyclohexyl)phenyl]ethynyl]-1-propylbenzene?
The IUPAC name of 2-fluoro-4-[2-[4-(4-hept-2-ynylcyclohexyl)phenyl]ethynyl]-1-propylbenzene (CID 18939999) is 2-fluoro-4-[2-[4-(4-hept-2-ynylcyclohexyl)phenyl]ethynyl]-1-propylbenzene.
What is the SMILES notation for 2-fluoro-4-[2-[4-(4-hept-2-ynylcyclohexyl)phenyl]ethynyl]-1-propylbenzene?
The canonical SMILES for 2-fluoro-4-[2-[4-(4-hept-2-ynylcyclohexyl)phenyl]ethynyl]-1-propylbenzene is CCCCC#CCC1CCC(c2ccc(C#Cc3ccc(CCC)c(F)c3)cc2)CC1.
What is the InChIKey of 2-fluoro-4-[2-[4-(4-hept-2-ynylcyclohexyl)phenyl]ethynyl]-1-propylbenzene?
The InChIKey is DOUAGTUCRXIFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F/c1-3-5-6-7-8-10-24-13-18-27(19-14-24)28-20-15-25(16-21-28)11-12-26-17-22-29(9-4-2)30(31)23-26/h15-17,20-24,27H,3-6,9-10,13-14,18-19H2,1-2H3.
What are the key properties of 2-fluoro-4-[2-[4-(4-hept-2-ynylcyclohexyl)phenyl]ethynyl]-1-propylbenzene?
2-fluoro-4-[2-[4-(4-hept-2-ynylcyclohexyl)phenyl]ethynyl]-1-propylbenzene has a molecular weight of 414.61 g/mol, XLogP of 8.04, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[4-(4-hept-2-ynylcyclohexyl)phenyl]ethynyl]-1-propylbenzene is sourced from PubChem (CID 18939999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).