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

C29H31F — CID 139877146

IUPAC6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
SMILESCCCc1ccc2cc(C#Cc3ccc(C4CCC(CC)CC4)cc3)ccc2c1F
InChIInChI=1S/C29H31F/c1-3-5-26-17-18-27-20-23(12-19-28(27)29(26)30)7-6-22-10-15-25(16-11-22)24-13-8-21(4-2)9-14-24/h10-12,15-21,24H,3-5,8-9,13-14H2,1-2H3
InChIKeyQXBRTNLEWHDBOF-UHFFFAOYSA-N
MW398.57 g/mol
LogP8.02
Rot. Bonds4

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

6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene (PubChem CID 139877146) has the molecular formula C29H31F and a molecular weight of 398.57 g/mol. Its IUPAC name is 6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene.

Molecular Properties

Compound Name6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
PubChem CID139877146
Molecular FormulaC29H31F
Molecular Weight398.57 g/mol
Exact Mass398.24
IUPAC Name6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
SMILESCCCc1ccc2cc(C#Cc3ccc(C4CCC(CC)CC4)cc3)ccc2c1F
InChIInChI=1S/C29H31F/c1-3-5-26-17-18-27-20-23(12-19-28(27)29(26)30)7-6-22-10-15-25(16-11-22)24-13-8-21(4-2)9-14-24/h10-12,15-21,24H,3-5,8-9,13-14H2,1-2H3
InChIKeyQXBRTNLEWHDBOF-UHFFFAOYSA-N
XLogP8.02
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 ≤ 58.02
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

6-(4-ethylcyclohexyl)-1-fluoro-2-propylnaphthalene
CID 139864046
6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139876307
1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene
CID 139877253
1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139876757
1-fluoro-2-methyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139875825
6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139876484
1-fluoro-2-propyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877196
6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139876937
2-ethyl-6-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139861214
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylcyclohexyl)ethyl]naphthalene
CID 139875831
1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876680
6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139876912

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene?
The IUPAC name of 6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene (CID 139877146) is 6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene.
What is the SMILES notation for 6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene?
The canonical SMILES for 6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene is CCCc1ccc2cc(C#Cc3ccc(C4CCC(CC)CC4)cc3)ccc2c1F.
What is the InChIKey of 6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene?
The InChIKey is QXBRTNLEWHDBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F/c1-3-5-26-17-18-27-20-23(12-19-28(27)29(26)30)7-6-22-10-15-25(16-11-22)24-13-8-21(4-2)9-14-24/h10-12,15-21,24H,3-5,8-9,13-14H2,1-2H3.
What are the key properties of 6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene?
6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene has a molecular weight of 398.57 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene is sourced from PubChem (CID 139877146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).