6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene

C28H21F3O — CID 139857135

IUPAC6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
SMILESCCOc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)cc1
InChIInChI=1S/C28H21F3O/c1-2-32-24-14-11-21(12-15-24)8-7-19-3-5-20(6-4-19)9-10-22-13-16-25-23(17-22)18-26(29)28(31)27(25)30/h3-6,11-18H,2,7-8H2,1H3
InChIKeySELZRXJRWHFDMP-UHFFFAOYSA-N
MW430.47 g/mol
LogP6.84
Rot. Bonds5

About 6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene

6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene (PubChem CID 139857135) has the molecular formula C28H21F3O and a molecular weight of 430.47 g/mol. Its IUPAC name is 6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
PubChem CID139857135
Molecular FormulaC28H21F3O
Molecular Weight430.47 g/mol
Exact Mass430.15
IUPAC Name6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
SMILESCCOc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)cc1
InChIInChI=1S/C28H21F3O/c1-2-32-24-14-11-21(12-15-24)8-7-19-3-5-20(6-4-19)9-10-22-13-16-25-23(17-22)18-26(29)28(31)27(25)30/h3-6,11-18H,2,7-8H2,1H3
InChIKeySELZRXJRWHFDMP-UHFFFAOYSA-N
XLogP6.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 56.84
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-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858792
6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858283
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857235
1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857257
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425
5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139858367
5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139857673
1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858332
5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139858373
6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858605
1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857279
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 6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene (CID 139857135) is 6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene is CCOc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)cc1.
What is the InChIKey of 6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The InChIKey is SELZRXJRWHFDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3O/c1-2-32-24-14-11-21(12-15-24)8-7-19-3-5-20(6-4-19)9-10-22-13-16-25-23(17-22)18-26(29)28(31)27(25)30/h3-6,11-18H,2,7-8H2,1H3.
What are the key properties of 6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?
6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene has a molecular weight of 430.47 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139857135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).