[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate

C20H19NO6 — CID 3761758

IUPAC[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
SMILESCOc1ccc(C=C2Oc3cc(OC(=O)N(C)C)ccc3C2=O)cc1OC
InChIInChI=1S/C20H19NO6/c1-21(2)20(23)26-13-6-7-14-16(11-13)27-18(19(14)22)10-12-5-8-15(24-3)17(9-12)25-4/h5-11H,1-4H3
InChIKeyKSXIVZIHPNZPOI-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.38
Rot. Bonds4

About [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate

[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate (PubChem CID 3761758) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
PubChem CID3761758
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
SMILESCOc1ccc(C=C2Oc3cc(OC(=O)N(C)C)ccc3C2=O)cc1OC
InChIInChI=1S/C20H19NO6/c1-21(2)20(23)26-13-6-7-14-16(11-13)27-18(19(14)22)10-12-5-8-15(24-3)17(9-12)25-4/h5-11H,1-4H3
InChIKeyKSXIVZIHPNZPOI-UHFFFAOYSA-N
XLogP3.38
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate (CID 3761758) is [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate is COc1ccc(C=C2Oc3cc(OC(=O)N(C)C)ccc3C2=O)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate?
The InChIKey is KSXIVZIHPNZPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-21(2)20(23)26-13-6-7-14-16(11-13)27-18(19(14)22)10-12-5-8-15(24-3)17(9-12)25-4/h5-11H,1-4H3.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate?
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate has a molecular weight of 369.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 3761758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).