[2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate

C23H25NO6 — CID 4836081

IUPAC[2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(c1C)OC(=Cc1ccc(OC)c(OC)c1)C2=O
InChIInChI=1S/C23H25NO6/c1-6-24(7-2)23(26)30-17-11-9-16-21(25)20(29-22(16)14(17)3)13-15-8-10-18(27-4)19(12-15)28-5/h8-13H,6-7H2,1-5H3
InChIKeyOIIDZZXPJOMYTE-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.47
Rot. Bonds6

About [2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate

[2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate (PubChem CID 4836081) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
PubChem CID4836081
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(c1C)OC(=Cc1ccc(OC)c(OC)c1)C2=O
InChIInChI=1S/C23H25NO6/c1-6-24(7-2)23(26)30-17-11-9-16-21(25)20(29-22(16)14(17)3)13-15-8-10-18(27-4)19(12-15)28-5/h8-13H,6-7H2,1-5H3
InChIKeyOIIDZZXPJOMYTE-UHFFFAOYSA-N
XLogP4.47
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.47
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]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate (CID 4836081) is [2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(c1C)OC(=Cc1ccc(OC)c(OC)c1)C2=O.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate?
The InChIKey is OIIDZZXPJOMYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-6-24(7-2)23(26)30-17-11-9-16-21(25)20(29-22(16)14(17)3)13-15-8-10-18(27-4)19(12-15)28-5/h8-13H,6-7H2,1-5H3.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate?
[2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate has a molecular weight of 411.45 g/mol, XLogP of 4.47, 6 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]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate is sourced from PubChem (CID 4836081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).