2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene

C31H23F3O — CID 139858822

IUPAC2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C31H23F3O/c1-2-3-4-17-35-28-16-15-25(29(32)21-28)13-11-23-7-5-22(6-8-23)9-10-24-12-14-26-19-30(33)31(34)20-27(26)18-24/h5-8,12,14-16,18-21H,2-4,17H2,1H3
InChIKeyQOQUVZAUSBDDSH-UHFFFAOYSA-N
MW468.52 g/mol
LogP7.63
Rot. Bonds5

About 2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene

2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene (PubChem CID 139858822) has the molecular formula C31H23F3O and a molecular weight of 468.52 g/mol. Its IUPAC name is 2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
PubChem CID139858822
Molecular FormulaC31H23F3O
Molecular Weight468.52 g/mol
Exact Mass468.17
IUPAC Name2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C31H23F3O/c1-2-3-4-17-35-28-16-15-25(29(32)21-28)13-11-23-7-5-22(6-8-23)9-10-24-12-14-26-19-30(33)31(34)20-27(26)18-24/h5-8,12,14-16,18-21H,2-4,17H2,1H3
InChIKeyQOQUVZAUSBDDSH-UHFFFAOYSA-N
XLogP7.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 57.63
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

6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857935
6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857179
2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137
1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858332
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858835
2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene
CID 101363359
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene (CID 139858822) is 2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene is CCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)c(F)c1.
What is the InChIKey of 2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The InChIKey is QOQUVZAUSBDDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3O/c1-2-3-4-17-35-28-16-15-25(29(32)21-28)13-11-23-7-5-22(6-8-23)9-10-24-12-14-26-19-30(33)31(34)20-27(26)18-24/h5-8,12,14-16,18-21H,2-4,17H2,1H3.
What are the key properties of 2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene has a molecular weight of 468.52 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139858822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).