2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene

C25H21F5O — CID 139851437

IUPAC2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene
SMILESCCCCCCc1ccc2c(F)c(C#Cc3cc(F)c(OC(F)F)c(F)c3)ccc2c1
InChIInChI=1S/C25H21F5O/c1-2-3-4-5-6-16-8-12-20-19(13-16)11-10-18(23(20)28)9-7-17-14-21(26)24(22(27)15-17)31-25(29)30/h8,10-15,25H,2-6H2,1H3
InChIKeyBIBBFDAJAWMMSG-UHFFFAOYSA-N
MW432.43 g/mol
LogP7.38
Rot. Bonds7

About 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene

2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene (PubChem CID 139851437) has the molecular formula C25H21F5O and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene
PubChem CID139851437
Molecular FormulaC25H21F5O
Molecular Weight432.43 g/mol
Exact Mass432.15
IUPAC Name2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene
SMILESCCCCCCc1ccc2c(F)c(C#Cc3cc(F)c(OC(F)F)c(F)c3)ccc2c1
InChIInChI=1S/C25H21F5O/c1-2-3-4-5-6-16-8-12-20-19(13-16)11-10-18(23(20)28)9-7-17-14-21(26)24(22(27)15-17)31-25(29)30/h8,10-15,25H,2-6H2,1H3
InChIKeyBIBBFDAJAWMMSG-UHFFFAOYSA-N
XLogP7.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 57.38
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-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene 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

6-(4-butylphenyl)-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoronaphthalene
CID 139851505
2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile
CID 139850994
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139851608
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850385
1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876181
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139851403
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene
CID 139851602
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene?
The IUPAC name of 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene (CID 139851437) is 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene is CCCCCCc1ccc2c(F)c(C#Cc3cc(F)c(OC(F)F)c(F)c3)ccc2c1.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene?
The InChIKey is BIBBFDAJAWMMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5O/c1-2-3-4-5-6-16-8-12-20-19(13-16)11-10-18(23(20)28)9-7-17-14-21(26)24(22(27)15-17)31-25(29)30/h8,10-15,25H,2-6H2,1H3.
What are the key properties of 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene?
2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene has a molecular weight of 432.43 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene is sourced from PubChem (CID 139851437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).