2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane

C37H47F3O2 — CID 67732531

IUPAC2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCCCC)CO4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C37H47F3O2/c1-3-5-7-9-11-13-27-14-22-34(42-26-27)32-20-19-30(25-33(32)38)28-15-17-29(18-16-28)31-21-23-35(37(40)36(31)39)41-24-12-10-8-6-4-2/h15-21,23,25,27,34H,3-14,22,24,26H2,1-2H3
InChIKeyWEZRLQIOLLYXNG-UHFFFAOYSA-N
MW580.78 g/mol
LogP11.62
Rot. Bonds16

About 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane

2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane (PubChem CID 67732531) has the molecular formula C37H47F3O2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
PubChem CID67732531
Molecular FormulaC37H47F3O2
Molecular Weight580.78 g/mol
Exact Mass580.35
IUPAC Name2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCCCC)CO4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C37H47F3O2/c1-3-5-7-9-11-13-27-14-22-34(42-26-27)32-20-19-30(25-33(32)38)28-15-17-29(18-16-28)31-21-23-35(37(40)36(31)39)41-24-12-10-8-6-4-2/h15-21,23,25,27,34H,3-14,22,24,26H2,1-2H3
InChIKeyWEZRLQIOLLYXNG-UHFFFAOYSA-N
XLogP11.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734807
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732567
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67732931
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane
CID 67732475
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
CID 67737967
2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765275
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732396
1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737929
2-[4-(4-ethyl-2,3-difluorophenyl)-2-fluorophenyl]-5-pentyloxane
CID 126764444
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane
CID 67740517
2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane
CID 126764470

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane (CID 67732531) is 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane is CCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCCCC)CO4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane?
The InChIKey is WEZRLQIOLLYXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F3O2/c1-3-5-7-9-11-13-27-14-22-34(42-26-27)32-20-19-30(25-33(32)38)28-15-17-29(18-16-28)31-21-23-35(37(40)36(31)39)41-24-12-10-8-6-4-2/h15-21,23,25,27,34H,3-14,22,24,26H2,1-2H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane?
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane has a molecular weight of 580.78 g/mol, XLogP of 11.62, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane is sourced from PubChem (CID 67732531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).