2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane

C34H37F3O2 — CID 67740517

IUPAC2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane
SMILESCCCCCCCC1CCC(C#Cc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2F)OC1
InChIInChI=1S/C34H37F3O2/c1-3-5-6-7-8-9-24-10-18-29(39-23-24)19-17-27-15-16-28(22-31(27)35)25-11-13-26(14-12-25)30-20-21-32(38-4-2)34(37)33(30)36/h11-16,20-22,24,29H,3-10,18,23H2,1-2H3
InChIKeyLVAXULMMHCHKBP-UHFFFAOYSA-N
MW534.66 g/mol
LogP9.34
Rot. Bonds10

About 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane

2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane (PubChem CID 67740517) has the molecular formula C34H37F3O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane.

Molecular Properties

Compound Name2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane
PubChem CID67740517
Molecular FormulaC34H37F3O2
Molecular Weight534.66 g/mol
Exact Mass534.27
IUPAC Name2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane
SMILESCCCCCCCC1CCC(C#Cc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2F)OC1
InChIInChI=1S/C34H37F3O2/c1-3-5-6-7-8-9-24-10-18-29(39-23-24)19-17-27-15-16-28(22-31(27)35)25-11-13-26(14-12-25)30-20-21-32(38-4-2)34(37)33(30)36/h11-16,20-22,24,29H,3-10,18,23H2,1-2H3
InChIKeyLVAXULMMHCHKBP-UHFFFAOYSA-N
XLogP9.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732531
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734807
2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
CID 126764815
1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983671
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane
CID 70820798
2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane
CID 67732465
1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737929
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
CID 67737967
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732396
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane
CID 67732475
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67732931
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane?
The IUPAC name of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane (CID 67740517) is 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane.
What is the SMILES notation for 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane?
The canonical SMILES for 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane is CCCCCCCC1CCC(C#Cc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2F)OC1.
What is the InChIKey of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane?
The InChIKey is LVAXULMMHCHKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3O2/c1-3-5-6-7-8-9-24-10-18-29(39-23-24)19-17-27-15-16-28(22-31(27)35)25-11-13-26(14-12-25)30-20-21-32(38-4-2)34(37)33(30)36/h11-16,20-22,24,29H,3-10,18,23H2,1-2H3.
What are the key properties of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane?
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane has a molecular weight of 534.66 g/mol, XLogP of 9.34, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane is sourced from PubChem (CID 67740517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).