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

C29H18F2O — CID 139857630

IUPAC2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESC=CCOc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C29H18F2O/c1-2-17-32-28-16-14-24(29(31)20-28)11-9-22-5-3-21(4-6-22)7-8-23-10-12-26-19-27(30)15-13-25(26)18-23/h2-6,10,12-16,18-20H,1,17H2
InChIKeyONDVFNVLCYUFFN-UHFFFAOYSA-N
MW420.46 g/mol
LogP6.48
Rot. Bonds3

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

2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene (PubChem CID 139857630) has the molecular formula C29H18F2O and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
PubChem CID139857630
Molecular FormulaC29H18F2O
Molecular Weight420.46 g/mol
Exact Mass420.13
IUPAC Name2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESC=CCOc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C29H18F2O/c1-2-17-32-28-16-14-24(29(31)20-28)11-9-22-5-3-21(4-6-22)7-8-23-10-12-26-19-27(30)15-13-25(26)18-23/h2-6,10,12-16,18-20H,1,17H2
InChIKeyONDVFNVLCYUFFN-UHFFFAOYSA-N
XLogP6.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 56.48
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-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857229
2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859178
2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859511
6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859616
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-difluoronaphthalene
CID 139859097
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859195
6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858896
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 129036243
1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857257
5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139856840

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene (CID 139857630) is 2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene is C=CCOc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)c(F)c1.
What is the InChIKey of 2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The InChIKey is ONDVFNVLCYUFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F2O/c1-2-17-32-28-16-14-24(29(31)20-28)11-9-22-5-3-21(4-6-22)7-8-23-10-12-26-19-27(30)15-13-25(26)18-23/h2-6,10,12-16,18-20H,1,17H2.
What are the key properties of 2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene has a molecular weight of 420.46 g/mol, XLogP of 6.48, 3 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-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139857630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).