N-tert-butyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C16H23NO3 — CID 5268556

IUPACN-tert-butyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(C)(C)C)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H23NO3/c1-9-12-10(18)7-16(5,6)8-11(12)20-13(9)14(19)17-15(2,3)4/h7-8H2,1-6H3,(H,17,19)
InChIKeyKBCLXZCTKCODEE-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.27
Rot. Bonds1

About N-tert-butyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N-tert-butyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 5268556) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is N-tert-butyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID5268556
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC NameN-tert-butyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(C)(C)C)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H23NO3/c1-9-12-10(18)7-16(5,6)8-11(12)20-13(9)14(19)17-15(2,3)4/h7-8H2,1-6H3,(H,17,19)
InChIKeyKBCLXZCTKCODEE-UHFFFAOYSA-N
XLogP3.27
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-tert-butyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 5268556) is N-tert-butyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-tert-butyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-tert-butyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(C)(C)C)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of N-tert-butyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is KBCLXZCTKCODEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-9-12-10(18)7-16(5,6)8-11(12)20-13(9)14(19)17-15(2,3)4/h7-8H2,1-6H3,(H,17,19).
What are the key properties of N-tert-butyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-tert-butyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 277.36 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 5268556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).