3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one

C18H19NO4 — CID 3807565

IUPAC3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1c(C)cccc1C
InChIInChI=1S/C18H19NO4/c1-10-6-5-7-11(2)15(10)19-17-12-8-9-13(21-3)16(22-4)14(12)18(20)23-17/h5-9,17,19H,1-4H3
InChIKeyALPBAZZVIRWSTE-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.60
Rot. Bonds4

About 3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one

3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 3807565) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID3807565
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1c(C)cccc1C
InChIInChI=1S/C18H19NO4/c1-10-6-5-7-11(2)15(10)19-17-12-8-9-13(21-3)16(22-4)14(12)18(20)23-17/h5-9,17,19H,1-4H3
InChIKeyALPBAZZVIRWSTE-UHFFFAOYSA-N
XLogP3.60
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 3807565) is 3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2Nc1c(C)cccc1C.
What is the InChIKey of 3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is ALPBAZZVIRWSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-10-6-5-7-11(2)15(10)19-17-12-8-9-13(21-3)16(22-4)14(12)18(20)23-17/h5-9,17,19H,1-4H3.
What are the key properties of 3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 313.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 3807565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).