3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one

C18H19NO6 — CID 3771406

IUPAC3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc(NC2OC(=O)c3c2ccc(OC)c3OC)cc1OC
InChIInChI=1S/C18H19NO6/c1-21-12-7-5-10(9-14(12)23-3)19-17-11-6-8-13(22-2)16(24-4)15(11)18(20)25-17/h5-9,17,19H,1-4H3
InChIKeyFKVOYQWSIPQIAK-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.00
Rot. Bonds6

About 3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one

3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 3771406) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID3771406
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc(NC2OC(=O)c3c2ccc(OC)c3OC)cc1OC
InChIInChI=1S/C18H19NO6/c1-21-12-7-5-10(9-14(12)23-3)19-17-11-6-8-13(22-2)16(24-4)15(11)18(20)25-17/h5-9,17,19H,1-4H3
InChIKeyFKVOYQWSIPQIAK-UHFFFAOYSA-N
XLogP3.00
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 3771406) is 3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc(NC2OC(=O)c3c2ccc(OC)c3OC)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is FKVOYQWSIPQIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-21-12-7-5-10(9-14(12)23-3)19-17-11-6-8-13(22-2)16(24-4)15(11)18(20)25-17/h5-9,17,19H,1-4H3.
What are the key properties of 3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 345.35 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 3771406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).