5-chloro-N-(3,3-dimethyl-2-oxobutyl)-3,6-dimethyl-1-benzofuran-2-carboxamide

C17H20ClNO3 — CID 95753622

IUPAC5-chloro-N-(3,3-dimethyl-2-oxobutyl)-3,6-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc2oc(C(=O)NCC(=O)C(C)(C)C)c(C)c2cc1Cl
InChIInChI=1S/C17H20ClNO3/c1-9-6-13-11(7-12(9)18)10(2)15(22-13)16(21)19-8-14(20)17(3,4)5/h6-7H,8H2,1-5H3,(H,19,21)
InChIKeyBCJBGYMIGFDUBW-UHFFFAOYSA-N
MW321.80 g/mol
LogP4.05
Rot. Bonds3

About 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-3,6-dimethyl-1-benzofuran-2-carboxamide

5-chloro-N-(3,3-dimethyl-2-oxobutyl)-3,6-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 95753622) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-3,6-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3,3-dimethyl-2-oxobutyl)-3,6-dimethyl-1-benzofuran-2-carboxamide
PubChem CID95753622
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name5-chloro-N-(3,3-dimethyl-2-oxobutyl)-3,6-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc2oc(C(=O)NCC(=O)C(C)(C)C)c(C)c2cc1Cl
InChIInChI=1S/C17H20ClNO3/c1-9-6-13-11(7-12(9)18)10(2)15(22-13)16(21)19-8-14(20)17(3,4)5/h6-7H,8H2,1-5H3,(H,19,21)
InChIKeyBCJBGYMIGFDUBW-UHFFFAOYSA-N
XLogP4.05
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-3,6-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-3,6-dimethyl-1-benzofuran-2-carboxamide (CID 95753622) is 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-3,6-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-3,6-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-3,6-dimethyl-1-benzofuran-2-carboxamide is Cc1cc2oc(C(=O)NCC(=O)C(C)(C)C)c(C)c2cc1Cl.
What is the InChIKey of 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-3,6-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is BCJBGYMIGFDUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-9-6-13-11(7-12(9)18)10(2)15(22-13)16(21)19-8-14(20)17(3,4)5/h6-7H,8H2,1-5H3,(H,19,21).
What are the key properties of 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-3,6-dimethyl-1-benzofuran-2-carboxamide?
5-chloro-N-(3,3-dimethyl-2-oxobutyl)-3,6-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 321.80 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-3,6-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 95753622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).