2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene

C28H20F2O — CID 139859178

IUPAC2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
SMILESC/C=C/COc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C28H20F2O/c1-2-3-16-31-27-14-11-21(12-15-27)25-9-8-22(28(30)19-25)6-4-20-5-7-24-18-26(29)13-10-23(24)17-20/h2-3,5,7-15,17-19H,16H2,1H3/b3-2+
InChIKeyJYYVZOHHUICVMC-NSCUHMNNSA-N
MW410.46 g/mol
LogP7.14
Rot. Bonds4

About 2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene

2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene (PubChem CID 139859178) has the molecular formula C28H20F2O and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
PubChem CID139859178
Molecular FormulaC28H20F2O
Molecular Weight410.46 g/mol
Exact Mass410.15
IUPAC Name2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
SMILESC/C=C/COc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C28H20F2O/c1-2-3-16-31-27-14-11-21(12-15-27)25-9-8-22(28(30)19-25)6-4-20-5-7-24-18-26(29)13-10-23(24)17-20/h2-3,5,7-15,17-19H,16H2,1H3/b3-2+
InChIKeyJYYVZOHHUICVMC-NSCUHMNNSA-N
XLogP7.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857042
2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857630
2-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857123
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858681
2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858176
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857229
2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine
CID 139856971
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858835
5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139856840
2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858391
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine
CID 139858561
2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858954

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene?
The IUPAC name of 2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene (CID 139859178) is 2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene.
What is the SMILES notation for 2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene?
The canonical SMILES for 2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene is C/C=C/COc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1.
What is the InChIKey of 2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene?
The InChIKey is JYYVZOHHUICVMC-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H20F2O/c1-2-3-16-31-27-14-11-21(12-15-27)25-9-8-22(28(30)19-25)6-4-20-5-7-24-18-26(29)13-10-23(24)17-20/h2-3,5,7-15,17-19H,16H2,1H3/b3-2+.
What are the key properties of 2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene?
2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene has a molecular weight of 410.46 g/mol, XLogP of 7.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene is sourced from PubChem (CID 139859178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).