2-[[7-[5-ethenyl-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-yl]methoxy]ethanol

C22H23F3O4 — CID 18445374

IUPAC2-[[7-[5-ethenyl-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-yl]methoxy]ethanol
SMILESC=Cc1ccc(OC(F)(F)F)c(-c2cc(COCCO)cc3c2OCC3(C)C)c1
InChIInChI=1S/C22H23F3O4/c1-4-14-5-6-19(29-22(23,24)25)16(9-14)17-10-15(12-27-8-7-26)11-18-20(17)28-13-21(18,2)3/h4-6,9-11,26H,1,7-8,12-13H2,2-3H3
InChIKeyGXJFKJQSRGQZGR-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.07
Rot. Bonds7

About 2-[[7-[5-ethenyl-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-yl]methoxy]ethanol

2-[[7-[5-ethenyl-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-yl]methoxy]ethanol (PubChem CID 18445374) has the molecular formula C22H23F3O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[[7-[5-ethenyl-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-yl]methoxy]ethanol.

Molecular Properties

Compound Name2-[[7-[5-ethenyl-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-yl]methoxy]ethanol
PubChem CID18445374
Molecular FormulaC22H23F3O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name2-[[7-[5-ethenyl-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-yl]methoxy]ethanol
SMILESC=Cc1ccc(OC(F)(F)F)c(-c2cc(COCCO)cc3c2OCC3(C)C)c1
InChIInChI=1S/C22H23F3O4/c1-4-14-5-6-19(29-22(23,24)25)16(9-14)17-10-15(12-27-8-7-26)11-18-20(17)28-13-21(18,2)3/h4-6,9-11,26H,1,7-8,12-13H2,2-3H3
InChIKeyGXJFKJQSRGQZGR-UHFFFAOYSA-N
XLogP5.07
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[5-ethenyl-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-yl]methoxy]ethanol?
The IUPAC name of 2-[[7-[5-ethenyl-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-yl]methoxy]ethanol (CID 18445374) is 2-[[7-[5-ethenyl-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-yl]methoxy]ethanol.
What is the SMILES notation for 2-[[7-[5-ethenyl-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-yl]methoxy]ethanol?
The canonical SMILES for 2-[[7-[5-ethenyl-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-yl]methoxy]ethanol is C=Cc1ccc(OC(F)(F)F)c(-c2cc(COCCO)cc3c2OCC3(C)C)c1.
What is the InChIKey of 2-[[7-[5-ethenyl-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-yl]methoxy]ethanol?
The InChIKey is GXJFKJQSRGQZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O4/c1-4-14-5-6-19(29-22(23,24)25)16(9-14)17-10-15(12-27-8-7-26)11-18-20(17)28-13-21(18,2)3/h4-6,9-11,26H,1,7-8,12-13H2,2-3H3.
What are the key properties of 2-[[7-[5-ethenyl-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-yl]methoxy]ethanol?
2-[[7-[5-ethenyl-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-yl]methoxy]ethanol has a molecular weight of 408.42 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[5-ethenyl-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-yl]methoxy]ethanol is sourced from PubChem (CID 18445374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).