2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene

C33H39F — CID 139876297

IUPAC2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
SMILESCCCCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(CC)cc4)ccc3c2)CC1
InChIInChI=1S/C33H39F/c1-3-5-6-7-26-12-14-27(15-13-26)16-17-29-19-23-32-31(24-29)22-21-30(33(32)34)20-18-28-10-8-25(4-2)9-11-28/h8-11,19,21-24,26-27H,3-7,12-17H2,1-2H3
InChIKeyFVKSWECKNYXRHX-UHFFFAOYSA-N
MW454.67 g/mol
LogP9.26
Rot. Bonds8

About 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene

2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene (PubChem CID 139876297) has the molecular formula C33H39F and a molecular weight of 454.67 g/mol. Its IUPAC name is 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene.

Molecular Properties

Compound Name2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
PubChem CID139876297
Molecular FormulaC33H39F
Molecular Weight454.67 g/mol
Exact Mass454.30
IUPAC Name2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
SMILESCCCCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(CC)cc4)ccc3c2)CC1
InChIInChI=1S/C33H39F/c1-3-5-6-7-26-12-14-27(15-13-26)16-17-29-19-23-32-31(24-29)22-21-30(33(32)34)20-18-28-10-8-25(4-2)9-11-28/h8-11,19,21-24,26-27H,3-7,12-17H2,1-2H3
InChIKeyFVKSWECKNYXRHX-UHFFFAOYSA-N
XLogP9.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.67
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876172
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851301
1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851555
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene
CID 139851149
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139851407
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139850972
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876629
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
CID 139877472
6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139850828

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene?
The IUPAC name of 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene (CID 139876297) is 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene.
What is the SMILES notation for 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene?
The canonical SMILES for 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene is CCCCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(CC)cc4)ccc3c2)CC1.
What is the InChIKey of 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene?
The InChIKey is FVKSWECKNYXRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F/c1-3-5-6-7-26-12-14-27(15-13-26)16-17-29-19-23-32-31(24-29)22-21-30(33(32)34)20-18-28-10-8-25(4-2)9-11-28/h8-11,19,21-24,26-27H,3-7,12-17H2,1-2H3.
What are the key properties of 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene?
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene has a molecular weight of 454.67 g/mol, XLogP of 9.26, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene is sourced from PubChem (CID 139876297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).