2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene

C29H18F4O — CID 139858835

IUPAC2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
SMILESCCCOc1ccc(C#Cc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C29H18F4O/c1-2-13-34-25-11-9-21(27(31)18-25)6-4-20-15-28(32)26(29(33)16-20)12-5-19-3-7-23-17-24(30)10-8-22(23)14-19/h3,7-11,14-18H,2,13H2,1H3
InChIKeyNACDQTDYMGKQLV-UHFFFAOYSA-N
MW458.45 g/mol
LogP6.98
Rot. Bonds3

About 2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene

2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene (PubChem CID 139858835) has the molecular formula C29H18F4O and a molecular weight of 458.45 g/mol. Its IUPAC name is 2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
PubChem CID139858835
Molecular FormulaC29H18F4O
Molecular Weight458.45 g/mol
Exact Mass458.13
IUPAC Name2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
SMILESCCCOc1ccc(C#Cc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C29H18F4O/c1-2-13-34-25-11-9-21(27(31)18-25)6-4-20-15-28(32)26(29(33)16-20)12-5-19-3-7-23-17-24(30)10-8-22(23)14-19/h3,7-11,14-18H,2,13H2,1H3
InChIKeyNACDQTDYMGKQLV-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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857667
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857768
2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859176
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858332
2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene
CID 139856895
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857229
2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857630
2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858954
6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857179
2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine
CID 139856971

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene?
The IUPAC name of 2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene (CID 139858835) is 2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene.
What is the SMILES notation for 2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene?
The canonical SMILES for 2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene is CCCOc1ccc(C#Cc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene?
The InChIKey is NACDQTDYMGKQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F4O/c1-2-13-34-25-11-9-21(27(31)18-25)6-4-20-15-28(32)26(29(33)16-20)12-5-19-3-7-23-17-24(30)10-8-22(23)14-19/h3,7-11,14-18H,2,13H2,1H3.
What are the key properties of 2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene?
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene 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 2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene is sourced from PubChem (CID 139858835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).