6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene

C30H25F3 — CID 139850694

IUPAC6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
SMILESCCCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C30H25F3/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-12-17-27-26(19-23)16-15-25(30(27)33)14-11-24-13-18-28(31)29(32)20-24/h5-8,12-13,15-20H,2-4,11,14H2,1H3
InChIKeyZXCJWJIBWZRZLR-UHFFFAOYSA-N
MW442.52 g/mol
LogP7.78
Rot. Bonds6

About 6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene

6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene (PubChem CID 139850694) has the molecular formula C30H25F3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
PubChem CID139850694
Molecular FormulaC30H25F3
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
SMILESCCCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C30H25F3/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-12-17-27-26(19-23)16-15-25(30(27)33)14-11-24-13-18-28(31)29(32)20-24/h5-8,12-13,15-20H,2-4,11,14H2,1H3
InChIKeyZXCJWJIBWZRZLR-UHFFFAOYSA-N
XLogP7.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 57.78
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-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139877052
6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876353
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene
CID 139876368
1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139877511
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139850661
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850550
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-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137
1-fluoro-2-propyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877196
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850643
6-(4-butyl-2,6-difluorophenyl)-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871294

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene?
The IUPAC name of 6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene (CID 139850694) is 6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene.
What is the SMILES notation for 6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene?
The canonical SMILES for 6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene is CCCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene?
The InChIKey is ZXCJWJIBWZRZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-12-17-27-26(19-23)16-15-25(30(27)33)14-11-24-13-18-28(31)29(32)20-24/h5-8,12-13,15-20H,2-4,11,14H2,1H3.
What are the key properties of 6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene?
6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene has a molecular weight of 442.52 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139850694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).