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

C30H24F4O — CID 139851535

IUPAC1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
SMILESCCCCCc1ccc(-c2ccc3c(F)c(C#Cc4ccc(OC(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C30H24F4O/c1-2-3-4-5-21-6-11-23(12-7-21)25-16-19-28-26(20-25)15-14-24(29(28)31)13-8-22-9-17-27(18-10-22)35-30(32,33)34/h6-7,9-12,14-20H,2-5H2,1H3
InChIKeyXRKIWXYJZBXCPU-UHFFFAOYSA-N
MW476.51 g/mol
LogP8.68
Rot. Bonds6

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

1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene (PubChem CID 139851535) has the molecular formula C30H24F4O and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
PubChem CID139851535
Molecular FormulaC30H24F4O
Molecular Weight476.51 g/mol
Exact Mass476.18
IUPAC Name1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
SMILESCCCCCc1ccc(-c2ccc3c(F)c(C#Cc4ccc(OC(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C30H24F4O/c1-2-3-4-5-21-6-11-23(12-7-21)25-16-19-28-26(20-25)15-14-24(29(28)31)13-8-22-9-17-27(18-10-22)35-30(32,33)34/h6-7,9-12,14-20H,2-5H2,1H3
InChIKeyXRKIWXYJZBXCPU-UHFFFAOYSA-N
XLogP8.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 58.68
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)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851030
1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139850671
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
CID 139850527
6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877504
6-(4-but-3-enylphenyl)-1-fluoro-2-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877097
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene
CID 139876511
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
CID 139883457
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
CID 139877472
1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?
The IUPAC name of 1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene (CID 139851535) is 1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?
The canonical SMILES for 1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene is CCCCCc1ccc(-c2ccc3c(F)c(C#Cc4ccc(OC(F)(F)F)cc4)ccc3c2)cc1.
What is the InChIKey of 1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?
The InChIKey is XRKIWXYJZBXCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4O/c1-2-3-4-5-21-6-11-23(12-7-21)25-16-19-28-26(20-25)15-14-24(29(28)31)13-8-22-9-17-27(18-10-22)35-30(32,33)34/h6-7,9-12,14-20H,2-5H2,1H3.
What are the key properties of 1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?
1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene has a molecular weight of 476.51 g/mol, XLogP of 8.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139851535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).