2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene

C30H21F3O — CID 139857768

IUPAC2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
SMILESCCCCOc1cc(F)c(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C30H21F3O/c1-2-3-16-34-27-19-29(32)28(30(33)20-27)15-11-22-6-4-21(5-7-22)8-9-23-10-12-25-18-26(31)14-13-24(25)17-23/h4-7,10,12-14,17-20H,2-3,16H2,1H3
InChIKeyYPEDKFYINJHXCF-UHFFFAOYSA-N
MW454.49 g/mol
LogP7.24
Rot. Bonds4

About 2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene

2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene (PubChem CID 139857768) has the molecular formula C30H21F3O and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
PubChem CID139857768
Molecular FormulaC30H21F3O
Molecular Weight454.49 g/mol
Exact Mass454.15
IUPAC Name2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
SMILESCCCCOc1cc(F)c(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C30H21F3O/c1-2-3-16-34-27-19-29(32)28(30(33)20-27)15-11-22-6-4-21(5-7-22)8-9-23-10-12-25-18-26(31)14-13-24(25)17-23/h4-7,10,12-14,17-20H,2-3,16H2,1H3
InChIKeyYPEDKFYINJHXCF-UHFFFAOYSA-N
XLogP7.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 57.24
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'}

Analyze 2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene
CID 139856895
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
6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858605
6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858930
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858779
6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858283
2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858937

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene?
The IUPAC name of 2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene (CID 139857768) is 2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene.
What is the SMILES notation for 2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene?
The canonical SMILES for 2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene is CCCCOc1cc(F)c(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)c(F)c1.
What is the InChIKey of 2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene?
The InChIKey is YPEDKFYINJHXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3O/c1-2-3-16-34-27-19-29(32)28(30(33)20-27)15-11-22-6-4-21(5-7-22)8-9-23-10-12-25-18-26(31)14-13-24(25)17-23/h4-7,10,12-14,17-20H,2-3,16H2,1H3.
What are the key properties of 2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene?
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene has a molecular weight of 454.49 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene is sourced from PubChem (CID 139857768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).