7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide

C21H20F3NO4 — CID 86588865

IUPAC7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide
SMILESCN(C)C(=O)c1cc(-c2cc(C=O)ccc2OC(F)(F)F)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C21H20F3NO4/c1-20(2)11-28-18-15(8-13(9-16(18)20)19(27)25(3)4)14-7-12(10-26)5-6-17(14)29-21(22,23)24/h5-10H,11H2,1-4H3
InChIKeyPWWRVUAWRPZTSD-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.44
Rot. Bonds4

About 7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide

7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide (PubChem CID 86588865) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide
PubChem CID86588865
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide
SMILESCN(C)C(=O)c1cc(-c2cc(C=O)ccc2OC(F)(F)F)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C21H20F3NO4/c1-20(2)11-28-18-15(8-13(9-16(18)20)19(27)25(3)4)14-7-12(10-26)5-6-17(14)29-21(22,23)24/h5-10H,11H2,1-4H3
InChIKeyPWWRVUAWRPZTSD-UHFFFAOYSA-N
XLogP4.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide?
The IUPAC name of 7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide (CID 86588865) is 7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide.
What is the SMILES notation for 7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide?
The canonical SMILES for 7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide is CN(C)C(=O)c1cc(-c2cc(C=O)ccc2OC(F)(F)F)c2c(c1)C(C)(C)CO2.
What is the InChIKey of 7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide?
The InChIKey is PWWRVUAWRPZTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-20(2)11-28-18-15(8-13(9-16(18)20)19(27)25(3)4)14-7-12(10-26)5-6-17(14)29-21(22,23)24/h5-10H,11H2,1-4H3.
What are the key properties of 7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide?
7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide has a molecular weight of 407.39 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 86588865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).