5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane

C26H33F3O — CID 126765381

IUPAC5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCCC)c(F)c3)c(F)c2F)CO1
InChIInChI=1S/C26H33F3O/c1-3-5-7-9-21-13-12-20(17-30-21)23-15-14-22(25(28)26(23)29)19-11-10-18(8-6-4-2)24(27)16-19/h10-11,14-16,20-21H,3-9,12-13,17H2,1-2H3
InChIKeyMYRZELJUYZEQQT-UHFFFAOYSA-N
MW418.54 g/mol
LogP7.96
Rot. Bonds9

About 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane

5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane (PubChem CID 126765381) has the molecular formula C26H33F3O and a molecular weight of 418.54 g/mol. Its IUPAC name is 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane.

Molecular Properties

Compound Name5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane
PubChem CID126765381
Molecular FormulaC26H33F3O
Molecular Weight418.54 g/mol
Exact Mass418.25
IUPAC Name5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCCC)c(F)c3)c(F)c2F)CO1
InChIInChI=1S/C26H33F3O/c1-3-5-7-9-21-13-12-20(17-30-21)23-15-14-22(25(28)26(23)29)19-11-10-18(8-6-4-2)24(27)16-19/h10-11,14-16,20-21H,3-9,12-13,17H2,1-2H3
InChIKeyMYRZELJUYZEQQT-UHFFFAOYSA-N
XLogP7.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 57.96
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-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535782
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-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane
CID 67733439
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
CID 126765463
5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane
CID 126765450
5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane
CID 126765439
5-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733920
5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane
CID 126765182
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyloxane
CID 77344309
5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
CID 126765456

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane?
The IUPAC name of 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane (CID 126765381) is 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane.
What is the SMILES notation for 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane?
The canonical SMILES for 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane is CCCCCC1CCC(c2ccc(-c3ccc(CCCC)c(F)c3)c(F)c2F)CO1.
What is the InChIKey of 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane?
The InChIKey is MYRZELJUYZEQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3O/c1-3-5-7-9-21-13-12-20(17-30-21)23-15-14-22(25(28)26(23)29)19-11-10-18(8-6-4-2)24(27)16-19/h10-11,14-16,20-21H,3-9,12-13,17H2,1-2H3.
What are the key properties of 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane?
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane has a molecular weight of 418.54 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane is sourced from PubChem (CID 126765381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).