6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene

C29H29F — CID 139876307

IUPAC6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
SMILESC=CC1CCC(c2ccc(C#Cc3ccc4c(F)c(CCC)ccc4c3)cc2)CC1
InChIInChI=1S/C29H29F/c1-3-5-26-17-18-27-20-23(12-19-28(27)29(26)30)7-6-22-10-15-25(16-11-22)24-13-8-21(4-2)9-14-24/h4,10-12,15-21,24H,2-3,5,8-9,13-14H2,1H3
InChIKeyQRZIOFILAFORSF-UHFFFAOYSA-N
MW396.55 g/mol
LogP7.79
Rot. Bonds4

About 6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene

6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene (PubChem CID 139876307) has the molecular formula C29H29F and a molecular weight of 396.55 g/mol. Its IUPAC name is 6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene.

Molecular Properties

Compound Name6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
PubChem CID139876307
Molecular FormulaC29H29F
Molecular Weight396.55 g/mol
Exact Mass396.23
IUPAC Name6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
SMILESC=CC1CCC(c2ccc(C#Cc3ccc4c(F)c(CCC)ccc4c3)cc2)CC1
InChIInChI=1S/C29H29F/c1-3-5-26-17-18-27-20-23(12-19-28(27)29(26)30)7-6-22-10-15-25(16-11-22)24-13-8-21(4-2)9-14-24/h4,10-12,15-21,24H,2-3,5,8-9,13-14H2,1H3
InChIKeyQRZIOFILAFORSF-UHFFFAOYSA-N
XLogP7.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139877146
1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene
CID 139877253
6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139876937
2-but-3-enyl-6-(4-ethenylcyclohexyl)-1-fluoronaphthalene
CID 139862169
1-fluoro-2-propyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877196
3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 139863852
1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139876757
6-(4-ethylcyclohexyl)-1-fluoro-2-propylnaphthalene
CID 139864046
6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139876912
6-[4-(4-ethenylcyclohexyl)phenyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139860851
2-[2-(4-but-3-enylphenyl)ethynyl]-6-(4-ethenylcyclohexyl)-1-fluoronaphthalene
CID 139876914
1-fluoro-2-methyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139875825

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene?
The IUPAC name of 6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene (CID 139876307) is 6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene.
What is the SMILES notation for 6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene?
The canonical SMILES for 6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene is C=CC1CCC(c2ccc(C#Cc3ccc4c(F)c(CCC)ccc4c3)cc2)CC1.
What is the InChIKey of 6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene?
The InChIKey is QRZIOFILAFORSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F/c1-3-5-26-17-18-27-20-23(12-19-28(27)29(26)30)7-6-22-10-15-25(16-11-22)24-13-8-21(4-2)9-14-24/h4,10-12,15-21,24H,2-3,5,8-9,13-14H2,1H3.
What are the key properties of 6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene?
6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene has a molecular weight of 396.55 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene is sourced from PubChem (CID 139876307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).