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

C33H39F3O — CID 67732475

IUPAC2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CO4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C33H39F3O/c1-3-5-7-9-23-11-20-31(37-22-23)29-19-17-27(21-30(29)34)24-12-14-25(15-13-24)28-18-16-26(10-8-6-4-2)32(35)33(28)36/h12-19,21,23,31H,3-11,20,22H2,1-2H3
InChIKeyIMPRBTJJRNALLK-UHFFFAOYSA-N
MW508.67 g/mol
LogP10.22
Rot. Bonds11

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

2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane (PubChem CID 67732475) has the molecular formula C33H39F3O and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane
PubChem CID67732475
Molecular FormulaC33H39F3O
Molecular Weight508.67 g/mol
Exact Mass508.30
IUPAC Name2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CO4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C33H39F3O/c1-3-5-7-9-23-11-20-31(37-22-23)29-19-17-27(21-30(29)34)24-12-14-25(15-13-24)28-18-16-26(10-8-6-4-2)32(35)33(28)36/h12-19,21,23,31H,3-11,20,22H2,1-2H3
InChIKeyIMPRBTJJRNALLK-UHFFFAOYSA-N
XLogP10.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane
CID 126764442
2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane
CID 126764470
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane
CID 67732658
2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732692
2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane
CID 126764455
2-[4-(4-ethyl-2,3-difluorophenyl)-2-fluorophenyl]-5-pentyloxane
CID 126764444
5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane
CID 126764454
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane
CID 143773009
2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734831
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 67732738
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732645
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732561

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane (CID 67732475) is 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane is CCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CO4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane?
The InChIKey is IMPRBTJJRNALLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3O/c1-3-5-7-9-23-11-20-31(37-22-23)29-19-17-27(21-30(29)34)24-12-14-25(15-13-24)28-18-16-26(10-8-6-4-2)32(35)33(28)36/h12-19,21,23,31H,3-11,20,22H2,1-2H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane?
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane has a molecular weight of 508.67 g/mol, XLogP of 10.22, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane is sourced from PubChem (CID 67732475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).