5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane

C37H47F3O — CID 67733439

IUPAC5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane
SMILESCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C37H47F3O/c1-3-5-7-8-9-10-12-13-29-20-24-34(37(40)36(29)39)28-17-15-27(16-18-28)30-21-23-33(35(38)25-30)31-19-22-32(41-26-31)14-11-6-4-2/h15-18,20-21,23-25,31-32H,3-14,19,22,26H2,1-2H3
InChIKeyNZTJZAVPVSEDJG-UHFFFAOYSA-N
MW564.78 g/mol
LogP11.57
Rot. Bonds15

About 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane

5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane (PubChem CID 67733439) has the molecular formula C37H47F3O and a molecular weight of 564.78 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane.

Molecular Properties

Compound Name5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane
PubChem CID67733439
Molecular FormulaC37H47F3O
Molecular Weight564.78 g/mol
Exact Mass564.36
IUPAC Name5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane
SMILESCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C37H47F3O/c1-3-5-7-8-9-10-12-13-29-20-24-34(37(40)36(29)39)28-17-15-27(16-18-28)30-21-23-33(35(38)25-30)31-19-22-32(41-26-31)14-11-6-4-2/h15-18,20-21,23-25,31-32H,3-14,19,22,26H2,1-2H3
InChIKeyNZTJZAVPVSEDJG-UHFFFAOYSA-N
XLogP11.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.78
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane 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

5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734006
5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734005
5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane
CID 67733964
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyloxane
CID 77344309
2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-fluorophenyl]oxane
CID 67733865
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736353
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane
CID 126765381
5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane
CID 77344326
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane
CID 77344287
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734831
5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane
CID 126764663

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane?
The IUPAC name of 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane (CID 67733439) is 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane.
What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane?
The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane is CCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)OC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane?
The InChIKey is NZTJZAVPVSEDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F3O/c1-3-5-7-8-9-10-12-13-29-20-24-34(37(40)36(29)39)28-17-15-27(16-18-28)30-21-23-33(35(38)25-30)31-19-22-32(41-26-31)14-11-6-4-2/h15-18,20-21,23-25,31-32H,3-14,19,22,26H2,1-2H3.
What are the key properties of 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane?
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane has a molecular weight of 564.78 g/mol, XLogP of 11.57, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane is sourced from PubChem (CID 67733439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).