6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene

C29H31F — CID 139876172

IUPAC6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
SMILESCCc1ccc2c(F)c(C#Cc3ccc(CCC4CCC(C)CC4)cc3)ccc2c1
InChIInChI=1S/C29H31F/c1-3-22-15-19-28-27(20-22)18-17-26(29(28)30)16-14-25-12-10-24(11-13-25)9-8-23-6-4-21(2)5-7-23/h10-13,15,17-21,23H,3-9H2,1-2H3
InChIKeyGFOKJFWXGDFXKX-UHFFFAOYSA-N
MW398.57 g/mol
LogP7.70
Rot. Bonds4

About 6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene

6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene (PubChem CID 139876172) has the molecular formula C29H31F and a molecular weight of 398.57 g/mol. Its IUPAC name is 6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
PubChem CID139876172
Molecular FormulaC29H31F
Molecular Weight398.57 g/mol
Exact Mass398.24
IUPAC Name6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
SMILESCCc1ccc2c(F)c(C#Cc3ccc(CCC4CCC(C)CC4)cc3)ccc2c1
InChIInChI=1S/C29H31F/c1-3-22-15-19-28-27(20-22)18-17-26(29(28)30)16-14-25-12-10-24(11-13-25)9-8-23-6-4-21(2)5-7-23/h10-13,15,17-21,23H,3-9H2,1-2H3
InChIKeyGFOKJFWXGDFXKX-UHFFFAOYSA-N
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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
2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene
CID 139876591
1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876314
6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876482
2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876531
1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-propylcyclohexyl)ethyl]naphthalene
CID 139876962
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylcyclohexyl)ethyl]naphthalene
CID 139875831
6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877504
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876629
1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139876573
1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene
CID 139876979

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene (CID 139876172) is 6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene is CCc1ccc2c(F)c(C#Cc3ccc(CCC4CCC(C)CC4)cc3)ccc2c1.
What is the InChIKey of 6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
The InChIKey is GFOKJFWXGDFXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F/c1-3-22-15-19-28-27(20-22)18-17-26(29(28)30)16-14-25-12-10-24(11-13-25)9-8-23-6-4-21(2)5-7-23/h10-13,15,17-21,23H,3-9H2,1-2H3.
What are the key properties of 6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene has a molecular weight of 398.57 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139876172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).