2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene

C27H16F2O — CID 139857229

IUPAC2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCOc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C27H16F2O/c1-30-26-15-13-22(27(29)18-26)10-8-20-4-2-19(3-5-20)6-7-21-9-11-24-17-25(28)14-12-23(24)16-21/h2-5,9,11-18H,1H3
InChIKeyVAFJEWHTTGJZEY-UHFFFAOYSA-N
MW394.42 g/mol
LogP5.93
Rot. Bonds1

About 2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene

2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene (PubChem CID 139857229) has the molecular formula C27H16F2O and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
PubChem CID139857229
Molecular FormulaC27H16F2O
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Name2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCOc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C27H16F2O/c1-30-26-15-13-22(27(29)18-26)10-8-20-4-2-19(3-5-20)6-7-21-9-11-24-17-25(28)14-12-23(24)16-21/h2-5,9,11-18H,1H3
InChIKeyVAFJEWHTTGJZEY-UHFFFAOYSA-N
XLogP5.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.42
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857630
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858835
2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858954
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859176
4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol
CID 145312797
2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859178
2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858176
5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide
CID 71615327
4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene
CID 139807576
2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
(NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 138967448
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857768

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene (CID 139857229) is 2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene is COc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)c(F)c1.
What is the InChIKey of 2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The InChIKey is VAFJEWHTTGJZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F2O/c1-30-26-15-13-22(27(29)18-26)10-8-20-4-2-19(3-5-20)6-7-21-9-11-24-17-25(28)14-12-23(24)16-21/h2-5,9,11-18H,1H3.
What are the key properties of 2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene has a molecular weight of 394.42 g/mol, XLogP of 5.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139857229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).