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

C31H31F5O — CID 139851594

IUPAC2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
SMILESCCCCCCC1CCC(c2ccc3c(F)c(C#Cc4cc(F)c(OC(F)F)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C31H31F5O/c1-2-3-4-5-6-20-7-10-22(11-8-20)24-15-16-26-25(19-24)14-13-23(29(26)34)12-9-21-17-27(32)30(28(33)18-21)37-31(35)36/h13-20,22,31H,2-8,10-11H2,1H3
InChIKeyPQNHRYQLUIMDEU-UHFFFAOYSA-N
MW514.58 g/mol
LogP9.50
Rot. Bonds8

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

2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene (PubChem CID 139851594) has the molecular formula C31H31F5O and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
PubChem CID139851594
Molecular FormulaC31H31F5O
Molecular Weight514.58 g/mol
Exact Mass514.23
IUPAC Name2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
SMILESCCCCCCC1CCC(c2ccc3c(F)c(C#Cc4cc(F)c(OC(F)F)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C31H31F5O/c1-2-3-4-5-6-20-7-10-22(11-8-20)24-15-16-26-25(19-24)14-13-23(29(26)34)12-9-21-17-27(32)30(28(33)18-21)37-31(35)36/h13-20,22,31H,2-8,10-11H2,1H3
InChIKeyPQNHRYQLUIMDEU-UHFFFAOYSA-N
XLogP9.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 59.50
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

1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
CID 139851371
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139877114
1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139851400
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
CID 139851428
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene
CID 139851021
2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene
CID 139851437
1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385
1-(difluoromethoxy)-2-ethyl-6-(4-pentylcyclohexyl)naphthalene
CID 139861191
1-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-2-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 150865654
2-(difluoromethoxy)-1,3-difluoro-6-(4-propylcyclohexyl)naphthalene
CID 58840172
2-(difluoromethoxy)-6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoronaphthalene
CID 139855726
1,2-difluoro-6-[4-(4-hexylcyclohexyl)cyclohexyl]naphthalene
CID 139850164

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene?
The IUPAC name of 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene (CID 139851594) is 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene is CCCCCCC1CCC(c2ccc3c(F)c(C#Cc4cc(F)c(OC(F)F)c(F)c4)ccc3c2)CC1.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene?
The InChIKey is PQNHRYQLUIMDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5O/c1-2-3-4-5-6-20-7-10-22(11-8-20)24-15-16-26-25(19-24)14-13-23(29(26)34)12-9-21-17-27(32)30(28(33)18-21)37-31(35)36/h13-20,22,31H,2-8,10-11H2,1H3.
What are the key properties of 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene?
2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene has a molecular weight of 514.58 g/mol, XLogP of 9.50, 8 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-(4-hexylcyclohexyl)naphthalene is sourced from PubChem (CID 139851594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).