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

C31H33F — CID 139876531

IUPAC2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
SMILESC=CC1CCC(CCc2ccc(C#Cc3ccc4cc(CCC)ccc4c3F)cc2)CC1
InChIInChI=1S/C31H33F/c1-3-5-27-17-21-30-29(22-27)20-19-28(31(30)32)18-16-26-14-12-25(13-15-26)11-10-24-8-6-23(4-2)7-9-24/h4,12-15,17,19-24H,2-3,5-11H2,1H3
InChIKeyYVOMXPVSQFDPNI-UHFFFAOYSA-N
MW424.60 g/mol
LogP8.26
Rot. Bonds6

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

2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene (PubChem CID 139876531) has the molecular formula C31H33F and a molecular weight of 424.60 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene.

Molecular Properties

Compound Name2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
PubChem CID139876531
Molecular FormulaC31H33F
Molecular Weight424.60 g/mol
Exact Mass424.26
IUPAC Name2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
SMILESC=CC1CCC(CCc2ccc(C#Cc3ccc4cc(CCC)ccc4c3F)cc2)CC1
InChIInChI=1S/C31H33F/c1-3-5-27-17-21-30-29(22-27)20-19-28(31(30)32)18-16-26-14-12-25(13-15-26)11-10-24-8-6-23(4-2)7-9-24/h4,12-15,17,19-24H,2-3,5-11H2,1H3
InChIKeyYVOMXPVSQFDPNI-UHFFFAOYSA-N
XLogP8.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 58.26
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-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876629
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
CID 139877207
6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876482
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
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876195
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
2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139877478
1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene
CID 139876196
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139876297
1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876960

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene?
The IUPAC name of 2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene (CID 139876531) is 2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene.
What is the SMILES notation for 2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene?
The canonical SMILES for 2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene is C=CC1CCC(CCc2ccc(C#Cc3ccc4cc(CCC)ccc4c3F)cc2)CC1.
What is the InChIKey of 2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene?
The InChIKey is YVOMXPVSQFDPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F/c1-3-5-27-17-21-30-29(22-27)20-19-28(31(30)32)18-16-26-14-12-25(13-15-26)11-10-24-8-6-23(4-2)7-9-24/h4,12-15,17,19-24H,2-3,5-11H2,1H3.
What are the key properties of 2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene?
2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene has a molecular weight of 424.60 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene is sourced from PubChem (CID 139876531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).