2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene

C33H39F — CID 139876591

IUPAC2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene
SMILESCCCCCc1ccc2c(F)c(C#Cc3ccc(CCC4CCC(CC)CC4)cc3)ccc2c1
InChIInChI=1S/C33H39F/c1-3-5-6-7-29-19-23-32-31(24-29)22-21-30(33(32)34)20-18-28-16-14-27(15-17-28)13-12-26-10-8-25(4-2)9-11-26/h14-17,19,21-26H,3-13H2,1-2H3
InChIKeyKMFZDKWTJKZHGP-UHFFFAOYSA-N
MW454.67 g/mol
LogP9.26
Rot. Bonds8

About 2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene

2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene (PubChem CID 139876591) has the molecular formula C33H39F and a molecular weight of 454.67 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene.

Molecular Properties

Compound Name2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene
PubChem CID139876591
Molecular FormulaC33H39F
Molecular Weight454.67 g/mol
Exact Mass454.30
IUPAC Name2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene
SMILESCCCCCc1ccc2c(F)c(C#Cc3ccc(CCC4CCC(CC)CC4)cc3)ccc2c1
InChIInChI=1S/C33H39F/c1-3-5-6-7-29-19-23-32-31(24-29)22-21-30(33(32)34)20-18-28-16-14-27(15-17-28)13-12-26-10-8-25(4-2)9-11-26/h14-17,19,21-26H,3-13H2,1-2H3
InChIKeyKMFZDKWTJKZHGP-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'}

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Related Compounds

1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876314
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139876297
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876629
1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene
CID 139876979
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876181
6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876172
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
CID 139877472

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene?
The IUPAC name of 2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene (CID 139876591) is 2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene.
What is the SMILES notation for 2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene?
The canonical SMILES for 2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene is CCCCCc1ccc2c(F)c(C#Cc3ccc(CCC4CCC(CC)CC4)cc3)ccc2c1.
What is the InChIKey of 2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene?
The InChIKey is KMFZDKWTJKZHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F/c1-3-5-6-7-29-19-23-32-31(24-29)22-21-30(33(32)34)20-18-28-16-14-27(15-17-28)13-12-26-10-8-25(4-2)9-11-26/h14-17,19,21-26H,3-13H2,1-2H3.
What are the key properties of 2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene?
2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene 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-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene is sourced from PubChem (CID 139876591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).