6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-[2-(oxolan-2-yl)ethyl]phenol

C22H25F3O3 — CID 134454116

IUPAC6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-[2-(oxolan-2-yl)ethyl]phenol
SMILESCCCCOc1ccc(-c2ccc(CCC3CCCO3)c(F)c2O)c(F)c1F
InChIInChI=1S/C22H25F3O3/c1-2-3-12-28-18-11-10-16(20(24)21(18)25)17-9-7-14(19(23)22(17)26)6-8-15-5-4-13-27-15/h7,9-11,15,26H,2-6,8,12-13H2,1H3
InChIKeyLKBOENBYXHTGQH-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.77
Rot. Bonds8

About 6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-[2-(oxolan-2-yl)ethyl]phenol

6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-[2-(oxolan-2-yl)ethyl]phenol (PubChem CID 134454116) has the molecular formula C22H25F3O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-[2-(oxolan-2-yl)ethyl]phenol.

Molecular Properties

Compound Name6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-[2-(oxolan-2-yl)ethyl]phenol
PubChem CID134454116
Molecular FormulaC22H25F3O3
Molecular Weight394.43 g/mol
Exact Mass394.18
IUPAC Name6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-[2-(oxolan-2-yl)ethyl]phenol
SMILESCCCCOc1ccc(-c2ccc(CCC3CCCO3)c(F)c2O)c(F)c1F
InChIInChI=1S/C22H25F3O3/c1-2-3-12-28-18-11-10-16(20(24)21(18)25)17-9-7-14(19(23)22(17)26)6-8-15-5-4-13-27-15/h7,9-11,15,26H,2-6,8,12-13H2,1H3
InChIKeyLKBOENBYXHTGQH-UHFFFAOYSA-N
XLogP5.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol
CID 148736390
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056
1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene
CID 88856310
2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane
CID 58535519
5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane
CID 58535707
5-[4-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535845
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane
CID 70866846
3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65161179
2,3-difluoro-4-(oxolan-2-ylmethoxy)phenol
CID 147972497
2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-[6-[(E)-prop-1-enyl]oxan-3-yl]oxane
CID 58535735
[2-[2-(oxolan-2-yl)ethoxy]-4-propoxyphenyl]methanol
CID 65163131
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447

Frequently Asked Questions

What is the IUPAC name of 6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-[2-(oxolan-2-yl)ethyl]phenol?
The IUPAC name of 6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-[2-(oxolan-2-yl)ethyl]phenol (CID 134454116) is 6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-[2-(oxolan-2-yl)ethyl]phenol.
What is the SMILES notation for 6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-[2-(oxolan-2-yl)ethyl]phenol?
The canonical SMILES for 6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-[2-(oxolan-2-yl)ethyl]phenol is CCCCOc1ccc(-c2ccc(CCC3CCCO3)c(F)c2O)c(F)c1F.
What is the InChIKey of 6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-[2-(oxolan-2-yl)ethyl]phenol?
The InChIKey is LKBOENBYXHTGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O3/c1-2-3-12-28-18-11-10-16(20(24)21(18)25)17-9-7-14(19(23)22(17)26)6-8-15-5-4-13-27-15/h7,9-11,15,26H,2-6,8,12-13H2,1H3.
What are the key properties of 6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-[2-(oxolan-2-yl)ethyl]phenol?
6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-[2-(oxolan-2-yl)ethyl]phenol has a molecular weight of 394.43 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-[2-(oxolan-2-yl)ethyl]phenol is sourced from PubChem (CID 134454116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).