6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene

C29H29F — CID 139877207

IUPAC6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
SMILESC=CC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(C)cc4)ccc3c2)CC1
InChIInChI=1S/C29H29F/c1-3-22-8-10-24(11-9-22)12-13-25-15-19-28-27(20-25)18-17-26(29(28)30)16-14-23-6-4-21(2)5-7-23/h3-7,15,17-20,22,24H,1,8-13H2,2H3
InChIKeyMFIZJEWACYQHTQ-UHFFFAOYSA-N
MW396.55 g/mol
LogP7.61
Rot. Bonds4

About 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene

6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene (PubChem CID 139877207) has the molecular formula C29H29F and a molecular weight of 396.55 g/mol. Its IUPAC name is 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
PubChem CID139877207
Molecular FormulaC29H29F
Molecular Weight396.55 g/mol
Exact Mass396.23
IUPAC Name6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
SMILESC=CC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(C)cc4)ccc3c2)CC1
InChIInChI=1S/C29H29F/c1-3-22-8-10-24(11-9-22)12-13-25-15-19-28-27(20-25)18-17-26(29(28)30)16-14-23-6-4-21(2)5-7-23/h3-7,15,17-20,22,24H,1,8-13H2,2H3
InChIKeyMFIZJEWACYQHTQ-UHFFFAOYSA-N
XLogP7.61
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 ≤ 57.61
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

2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876531
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876629
6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876482
1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene
CID 139876196
1-fluoro-6-methyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
CID 139877147
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139876297
2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene
CID 139876591
6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876172
1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876314
1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-propylcyclohexyl)ethyl]naphthalene
CID 139876962
1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876960
4-[2-(4-ethenylcyclohexyl)ethyl]-2-fluoro-1-(2-phenylethynyl)benzene
CID 89022904

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene?
The IUPAC name of 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene (CID 139877207) is 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene?
The canonical SMILES for 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene is C=CC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(C)cc4)ccc3c2)CC1.
What is the InChIKey of 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene?
The InChIKey is MFIZJEWACYQHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F/c1-3-22-8-10-24(11-9-22)12-13-25-15-19-28-27(20-25)18-17-26(29(28)30)16-14-23-6-4-21(2)5-7-23/h3-7,15,17-20,22,24H,1,8-13H2,2H3.
What are the key properties of 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene?
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene has a molecular weight of 396.55 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139877207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).