1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene

C32H28F4O — CID 139850527

IUPAC1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
SMILESCCCCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(OC(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C32H28F4O/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-14-20-30-27(22-25)17-21-29(31(30)33)26-15-18-28(19-16-26)37-32(34,35)36/h8-11,14-22H,2-7H2,1H3
InChIKeyDWKGVNVADWGKOD-UHFFFAOYSA-N
MW504.57 g/mol
LogP9.46
Rot. Bonds8

About 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene

1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene (PubChem CID 139850527) has the molecular formula C32H28F4O and a molecular weight of 504.57 g/mol. Its IUPAC name is 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
PubChem CID139850527
Molecular FormulaC32H28F4O
Molecular Weight504.57 g/mol
Exact Mass504.21
IUPAC Name1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
SMILESCCCCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(OC(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C32H28F4O/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-14-20-30-27(22-25)17-21-29(31(30)33)26-15-18-28(19-16-26)37-32(34,35)36/h8-11,14-22H,2-7H2,1H3
InChIKeyDWKGVNVADWGKOD-UHFFFAOYSA-N
XLogP9.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[2-(4-hexylphenyl)ethynyl]-2-(4-pentylphenyl)naphthalene
CID 139876040
1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876950
2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139877520
2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
CID 139883977
1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851535
1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851030
1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene
CID 139850799
2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
CID 139883457
2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850571
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-(trifluoromethyl)phenyl]naphthalene
CID 139850769
1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139850671

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene?
The IUPAC name of 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene (CID 139850527) is 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene?
The canonical SMILES for 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene is CCCCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(OC(F)(F)F)cc4)ccc3c2)cc1.
What is the InChIKey of 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene?
The InChIKey is DWKGVNVADWGKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F4O/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-14-20-30-27(22-25)17-21-29(31(30)33)26-15-18-28(19-16-26)37-32(34,35)36/h8-11,14-22H,2-7H2,1H3.
What are the key properties of 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene?
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene has a molecular weight of 504.57 g/mol, XLogP of 9.46, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene is sourced from PubChem (CID 139850527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).