6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene

C27H29F — CID 139876124

IUPAC6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene
SMILESCCCCCCCc1ccc2cc(C#Cc3ccc(CC)cc3)ccc2c1F
InChIInChI=1S/C27H29F/c1-3-5-6-7-8-9-24-17-18-25-20-23(16-19-26(25)27(24)28)15-14-22-12-10-21(4-2)11-13-22/h10-13,16-20H,3-9H2,1-2H3
InChIKeyRBAPIYAPHFTAEG-UHFFFAOYSA-N
MW372.53 g/mol
LogP7.45
Rot. Bonds7

About 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene

6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene (PubChem CID 139876124) has the molecular formula C27H29F and a molecular weight of 372.53 g/mol. Its IUPAC name is 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene.

Molecular Properties

Compound Name6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene
PubChem CID139876124
Molecular FormulaC27H29F
Molecular Weight372.53 g/mol
Exact Mass372.23
IUPAC Name6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene
SMILESCCCCCCCc1ccc2cc(C#Cc3ccc(CC)cc3)ccc2c1F
InChIInChI=1S/C27H29F/c1-3-5-6-7-8-9-24-17-18-25-20-23(16-19-26(25)27(24)28)15-14-22-12-10-21(4-2)11-13-22/h10-13,16-20H,3-9H2,1-2H3
InChIKeyRBAPIYAPHFTAEG-UHFFFAOYSA-N
XLogP7.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 57.45
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

6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene
CID 139877289
1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139877511
1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876512
1-fluoro-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
CID 139875712
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene
CID 139876368
6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139876912
2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139877520
6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876353
1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876680
1-fluoro-2-propyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877196

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene?
The IUPAC name of 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene (CID 139876124) is 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene.
What is the SMILES notation for 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene?
The canonical SMILES for 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene is CCCCCCCc1ccc2cc(C#Cc3ccc(CC)cc3)ccc2c1F.
What is the InChIKey of 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene?
The InChIKey is RBAPIYAPHFTAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F/c1-3-5-6-7-8-9-24-17-18-25-20-23(16-19-26(25)27(24)28)15-14-22-12-10-21(4-2)11-13-22/h10-13,16-20H,3-9H2,1-2H3.
What are the key properties of 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene?
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene has a molecular weight of 372.53 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene is sourced from PubChem (CID 139876124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).