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

C29H23F3O — CID 139856895

IUPAC2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene
SMILESCCCCCOc1ccc(-c2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C29H23F3O/c1-2-3-4-15-33-26-12-9-21(10-13-26)24-18-28(31)27(29(32)19-24)14-6-20-5-7-23-17-25(30)11-8-22(23)16-20/h5,7-13,16-19H,2-4,15H2,1H3
InChIKeyWMQWTFQUCHEYGN-UHFFFAOYSA-N
MW444.50 g/mol
LogP7.89
Rot. Bonds6

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

2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene (PubChem CID 139856895) has the molecular formula C29H23F3O and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene
PubChem CID139856895
Molecular FormulaC29H23F3O
Molecular Weight444.50 g/mol
Exact Mass444.17
IUPAC Name2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene
SMILESCCCCCOc1ccc(-c2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C29H23F3O/c1-2-3-4-15-33-26-12-9-21(10-13-26)24-18-28(31)27(29(32)19-24)14-6-20-5-7-23-17-25(30)11-8-22(23)16-20/h5,7-13,16-19H,2-4,15H2,1H3
InChIKeyWMQWTFQUCHEYGN-UHFFFAOYSA-N
XLogP7.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857768
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857667
2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene
CID 67685723
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-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine
CID 139859259
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene
CID 134371384
2-ethoxy-6-[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]naphthalene
CID 19912563
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858930

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene?
The IUPAC name of 2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene (CID 139856895) is 2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene.
What is the SMILES notation for 2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene?
The canonical SMILES for 2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene is CCCCCOc1ccc(-c2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1.
What is the InChIKey of 2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene?
The InChIKey is WMQWTFQUCHEYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3O/c1-2-3-4-15-33-26-12-9-21(10-13-26)24-18-28(31)27(29(32)19-24)14-6-20-5-7-23-17-25(30)11-8-22(23)16-20/h5,7-13,16-19H,2-4,15H2,1H3.
What are the key properties of 2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene?
2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene has a molecular weight of 444.50 g/mol, XLogP of 7.89, 6 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-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene is sourced from PubChem (CID 139856895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).