N-(4-hydroxy-3-methylbut-1-en-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide

C22H20F3NO4 — CID 162763893

IUPACN-(4-hydroxy-3-methylbut-1-en-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
SMILESC=C(NC(=O)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1)C(C)CO
InChIInChI=1S/C22H20F3NO4/c1-13(11-27)14(2)26-21(28)19-10-15-6-5-8-17(20(15)30-19)16-7-3-4-9-18(16)29-12-22(23,24)25/h3-10,13,27H,2,11-12H2,1H3,(H,26,28)
InChIKeyQUGWYLPUKJLTEK-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.91
Rot. Bonds7

About N-(4-hydroxy-3-methylbut-1-en-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide

N-(4-hydroxy-3-methylbut-1-en-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 162763893) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylbut-1-en-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylbut-1-en-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
PubChem CID162763893
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC NameN-(4-hydroxy-3-methylbut-1-en-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
SMILESC=C(NC(=O)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1)C(C)CO
InChIInChI=1S/C22H20F3NO4/c1-13(11-27)14(2)26-21(28)19-10-15-6-5-8-17(20(15)30-19)16-7-3-4-9-18(16)29-12-22(23,24)25/h3-10,13,27H,2,11-12H2,1H3,(H,26,28)
InChIKeyQUGWYLPUKJLTEK-UHFFFAOYSA-N
XLogP4.91
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylbut-1-en-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-hydroxy-3-methylbut-1-en-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide (CID 162763893) is N-(4-hydroxy-3-methylbut-1-en-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(4-hydroxy-3-methylbut-1-en-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-hydroxy-3-methylbut-1-en-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide is C=C(NC(=O)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1)C(C)CO.
What is the InChIKey of N-(4-hydroxy-3-methylbut-1-en-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is QUGWYLPUKJLTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-13(11-27)14(2)26-21(28)19-10-15-6-5-8-17(20(15)30-19)16-7-3-4-9-18(16)29-12-22(23,24)25/h3-10,13,27H,2,11-12H2,1H3,(H,26,28).
What are the key properties of N-(4-hydroxy-3-methylbut-1-en-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
N-(4-hydroxy-3-methylbut-1-en-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 419.40 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylbut-1-en-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 162763893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).