7-tert-butyl-3,3-dimethyl-N-phenyl-2H-1-benzofuran-5-carboxamide

C21H25NO2 — CID 10829770

IUPAC7-tert-butyl-3,3-dimethyl-N-phenyl-2H-1-benzofuran-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccccc2)cc2c1OCC2(C)C
InChIInChI=1S/C21H25NO2/c1-20(2,3)16-11-14(12-17-18(16)24-13-21(17,4)5)19(23)22-15-9-7-6-8-10-15/h6-12H,13H2,1-5H3,(H,22,23)
InChIKeyLKYYYNCYXBGETD-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.91
Rot. Bonds2

About 7-tert-butyl-3,3-dimethyl-N-phenyl-2H-1-benzofuran-5-carboxamide

7-tert-butyl-3,3-dimethyl-N-phenyl-2H-1-benzofuran-5-carboxamide (PubChem CID 10829770) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 7-tert-butyl-3,3-dimethyl-N-phenyl-2H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name7-tert-butyl-3,3-dimethyl-N-phenyl-2H-1-benzofuran-5-carboxamide
PubChem CID10829770
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name7-tert-butyl-3,3-dimethyl-N-phenyl-2H-1-benzofuran-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccccc2)cc2c1OCC2(C)C
InChIInChI=1S/C21H25NO2/c1-20(2,3)16-11-14(12-17-18(16)24-13-21(17,4)5)19(23)22-15-9-7-6-8-10-15/h6-12H,13H2,1-5H3,(H,22,23)
InChIKeyLKYYYNCYXBGETD-UHFFFAOYSA-N
XLogP4.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,3-dimethyl-N-phenyl-2H-1-benzofuran-5-carboxamide?
The IUPAC name of 7-tert-butyl-3,3-dimethyl-N-phenyl-2H-1-benzofuran-5-carboxamide (CID 10829770) is 7-tert-butyl-3,3-dimethyl-N-phenyl-2H-1-benzofuran-5-carboxamide.
What is the SMILES notation for 7-tert-butyl-3,3-dimethyl-N-phenyl-2H-1-benzofuran-5-carboxamide?
The canonical SMILES for 7-tert-butyl-3,3-dimethyl-N-phenyl-2H-1-benzofuran-5-carboxamide is CC(C)(C)c1cc(C(=O)Nc2ccccc2)cc2c1OCC2(C)C.
What is the InChIKey of 7-tert-butyl-3,3-dimethyl-N-phenyl-2H-1-benzofuran-5-carboxamide?
The InChIKey is LKYYYNCYXBGETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-20(2,3)16-11-14(12-17-18(16)24-13-21(17,4)5)19(23)22-15-9-7-6-8-10-15/h6-12H,13H2,1-5H3,(H,22,23).
What are the key properties of 7-tert-butyl-3,3-dimethyl-N-phenyl-2H-1-benzofuran-5-carboxamide?
7-tert-butyl-3,3-dimethyl-N-phenyl-2H-1-benzofuran-5-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,3-dimethyl-N-phenyl-2H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 10829770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).