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

C14H19NO4 — CID 4763424

IUPAC3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCCCCNC1OC(=O)c2c1ccc(OC)c2OC
InChIInChI=1S/C14H19NO4/c1-4-5-8-15-13-9-6-7-10(17-2)12(18-3)11(9)14(16)19-13/h6-7,13,15H,4-5,8H2,1-3H3
InChIKeyVXIVUIBSIWKEGY-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.26
Rot. Bonds6

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

3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 4763424) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID4763424
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCCCCNC1OC(=O)c2c1ccc(OC)c2OC
InChIInChI=1S/C14H19NO4/c1-4-5-8-15-13-9-6-7-10(17-2)12(18-3)11(9)14(16)19-13/h6-7,13,15H,4-5,8H2,1-3H3
InChIKeyVXIVUIBSIWKEGY-UHFFFAOYSA-N
XLogP2.26
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 4763424) is 3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one is CCCCNC1OC(=O)c2c1ccc(OC)c2OC.
What is the InChIKey of 3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is VXIVUIBSIWKEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-5-8-15-13-9-6-7-10(17-2)12(18-3)11(9)14(16)19-13/h6-7,13,15H,4-5,8H2,1-3H3.
What are the key properties of 3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 265.31 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 4763424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).