1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene

C29H18F4O — CID 139858332

IUPAC1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCCCOc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C29H18F4O/c1-2-15-34-24-13-12-22(26(30)18-24)11-9-20-5-3-19(4-6-20)7-8-21-10-14-25-23(16-21)17-27(31)29(33)28(25)32/h3-6,10,12-14,16-18H,2,15H2,1H3
InChIKeyQZIXCINSEKSLBH-UHFFFAOYSA-N
MW458.45 g/mol
LogP6.98
Rot. Bonds3

About 1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene

1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene (PubChem CID 139858332) has the molecular formula C29H18F4O and a molecular weight of 458.45 g/mol. Its IUPAC name is 1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
PubChem CID139858332
Molecular FormulaC29H18F4O
Molecular Weight458.45 g/mol
Exact Mass458.13
IUPAC Name1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCCCOc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C29H18F4O/c1-2-15-34-24-13-12-22(26(30)18-24)11-9-20-5-3-19(4-6-20)7-8-21-10-14-25-23(16-21)17-27(31)29(33)28(25)32/h3-6,10,12-14,16-18H,2,15H2,1H3
InChIKeyQZIXCINSEKSLBH-UHFFFAOYSA-N
XLogP6.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.45
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858283
6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857179
6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857392
6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858605
6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859616
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858792
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858835
6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858896
6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857135
1,2,3-trifluoro-6-[2-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139859043

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene (CID 139858332) is 1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene is CCCOc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1.
What is the InChIKey of 1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The InChIKey is QZIXCINSEKSLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F4O/c1-2-15-34-24-13-12-22(26(30)18-24)11-9-20-5-3-19(4-6-20)7-8-21-10-14-25-23(16-21)17-27(31)29(33)28(25)32/h3-6,10,12-14,16-18H,2,15H2,1H3.
What are the key properties of 1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene has a molecular weight of 458.45 g/mol, XLogP of 6.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139858332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).