6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-(4-methylcyclohexyl)naphthalene

C29H29F — CID 139876731

IUPAC6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-(4-methylcyclohexyl)naphthalene
SMILESC=CCCc1ccc(C#Cc2ccc3c(F)c(C4CCC(C)CC4)ccc3c2)cc1
InChIInChI=1S/C29H29F/c1-3-4-5-22-8-10-23(11-9-22)12-13-24-14-18-28-26(20-24)17-19-27(29(28)30)25-15-6-21(2)7-16-25/h3,8-11,14,17-21,25H,1,4-7,15-16H2,2H3
InChIKeyZUHQWIZXCAHTLU-UHFFFAOYSA-N
MW396.55 g/mol
LogP7.79
Rot. Bonds4

About 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-(4-methylcyclohexyl)naphthalene

6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-(4-methylcyclohexyl)naphthalene (PubChem CID 139876731) has the molecular formula C29H29F and a molecular weight of 396.55 g/mol. Its IUPAC name is 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-(4-methylcyclohexyl)naphthalene.

Molecular Properties

Compound Name6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-(4-methylcyclohexyl)naphthalene
PubChem CID139876731
Molecular FormulaC29H29F
Molecular Weight396.55 g/mol
Exact Mass396.23
IUPAC Name6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-(4-methylcyclohexyl)naphthalene
SMILESC=CCCc1ccc(C#Cc2ccc3c(F)c(C4CCC(C)CC4)ccc3c2)cc1
InChIInChI=1S/C29H29F/c1-3-4-5-22-8-10-23(11-9-22)12-13-24-14-18-28-26(20-24)17-19-27(29(28)30)25-15-6-21(2)7-16-25/h3,8-11,14,17-21,25H,1,4-7,15-16H2,2H3
InChIKeyZUHQWIZXCAHTLU-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

1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene
CID 139877507
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139876095
6-but-3-enyl-2-(4-but-3-enylcyclohexyl)-1-fluoronaphthalene
CID 139863366
1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876198
6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene
CID 139876900
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877363
2-[2-(4-but-3-enylphenyl)ethynyl]-6-(4-ethenylcyclohexyl)-1-fluoronaphthalene
CID 139876914
2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene
CID 139876225
1-(4-but-3-enylphenyl)-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 139749327
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876195
2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876660
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene
CID 139876622

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-(4-methylcyclohexyl)naphthalene?
The IUPAC name of 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-(4-methylcyclohexyl)naphthalene (CID 139876731) is 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-(4-methylcyclohexyl)naphthalene.
What is the SMILES notation for 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-(4-methylcyclohexyl)naphthalene?
The canonical SMILES for 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-(4-methylcyclohexyl)naphthalene is C=CCCc1ccc(C#Cc2ccc3c(F)c(C4CCC(C)CC4)ccc3c2)cc1.
What is the InChIKey of 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-(4-methylcyclohexyl)naphthalene?
The InChIKey is ZUHQWIZXCAHTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F/c1-3-4-5-22-8-10-23(11-9-22)12-13-24-14-18-28-26(20-24)17-19-27(29(28)30)25-15-6-21(2)7-16-25/h3,8-11,14,17-21,25H,1,4-7,15-16H2,2H3.
What are the key properties of 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-(4-methylcyclohexyl)naphthalene?
6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-(4-methylcyclohexyl)naphthalene 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-but-3-enylphenyl)ethynyl]-1-fluoro-2-(4-methylcyclohexyl)naphthalene is sourced from PubChem (CID 139876731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).