5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane

C26H33F3O — CID 126764442

IUPAC5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane
SMILESCCCCCc1ccc(-c2ccc(C3CCC(CCCC)CO3)c(F)c2)c(F)c1F
InChIInChI=1S/C26H33F3O/c1-3-5-7-9-19-11-13-21(26(29)25(19)28)20-12-14-22(23(27)16-20)24-15-10-18(17-30-24)8-6-4-2/h11-14,16,18,24H,3-10,15,17H2,1-2H3
InChIKeyCNANIHUAMXGXPR-UHFFFAOYSA-N
MW418.54 g/mol
LogP8.16
Rot. Bonds9

About 5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane

5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane (PubChem CID 126764442) has the molecular formula C26H33F3O and a molecular weight of 418.54 g/mol. Its IUPAC name is 5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane.

Molecular Properties

Compound Name5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane
PubChem CID126764442
Molecular FormulaC26H33F3O
Molecular Weight418.54 g/mol
Exact Mass418.25
IUPAC Name5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane
SMILESCCCCCc1ccc(-c2ccc(C3CCC(CCCC)CO3)c(F)c2)c(F)c1F
InChIInChI=1S/C26H33F3O/c1-3-5-7-9-19-11-13-21(26(29)25(19)28)20-12-14-22(23(27)16-20)24-15-10-18(17-30-24)8-6-4-2/h11-14,16,18,24H,3-10,15,17H2,1-2H3
InChIKeyCNANIHUAMXGXPR-UHFFFAOYSA-N
XLogP8.16
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 ≤ 58.16
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-propylphenyl)-2-fluorophenyl]oxane
CID 126764454
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane
CID 67732475
2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane
CID 126764470
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-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane
CID 67732658
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 67732738
2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732692
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane
CID 143773009
2-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-5-ethyloxane
CID 126765240
2-[4-(4-butyl-2,3-difluorophenyl)-2-fluorophenyl]-5-ethoxyoxane
CID 126764492
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732645

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane?
The IUPAC name of 5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane (CID 126764442) is 5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane.
What is the SMILES notation for 5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane?
The canonical SMILES for 5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane is CCCCCc1ccc(-c2ccc(C3CCC(CCCC)CO3)c(F)c2)c(F)c1F.
What is the InChIKey of 5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane?
The InChIKey is CNANIHUAMXGXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3O/c1-3-5-7-9-19-11-13-21(26(29)25(19)28)20-12-14-22(23(27)16-20)24-15-10-18(17-30-24)8-6-4-2/h11-14,16,18,24H,3-10,15,17H2,1-2H3.
What are the key properties of 5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane?
5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane has a molecular weight of 418.54 g/mol, XLogP of 8.16, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane is sourced from PubChem (CID 126764442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).