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

C21H21NO7 — CID 3614880

IUPAC[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] N,N-dimethylcarbamate
SMILESCOc1ccc(C=C2Oc3cc(OC(=O)N(C)C)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C21H21NO7/c1-22(2)21(24)28-13-7-8-14-16(11-13)29-17(18(14)23)10-12-6-9-15(25-3)20(27-5)19(12)26-4/h6-11H,1-5H3
InChIKeyBTWKSFYMCKEUEB-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.39
Rot. Bonds5

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

[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] N,N-dimethylcarbamate (PubChem CID 3614880) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] N,N-dimethylcarbamate
PubChem CID3614880
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] N,N-dimethylcarbamate
SMILESCOc1ccc(C=C2Oc3cc(OC(=O)N(C)C)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C21H21NO7/c1-22(2)21(24)28-13-7-8-14-16(11-13)29-17(18(14)23)10-12-6-9-15(25-3)20(27-5)19(12)26-4/h6-11H,1-5H3
InChIKeyBTWKSFYMCKEUEB-UHFFFAOYSA-N
XLogP3.39
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] N,N-dimethylcarbamate (CID 3614880) is [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] N,N-dimethylcarbamate is COc1ccc(C=C2Oc3cc(OC(=O)N(C)C)ccc3C2=O)c(OC)c1OC.
What is the InChIKey of [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] N,N-dimethylcarbamate?
The InChIKey is BTWKSFYMCKEUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-22(2)21(24)28-13-7-8-14-16(11-13)29-17(18(14)23)10-12-6-9-15(25-3)20(27-5)19(12)26-4/h6-11H,1-5H3.
What are the key properties of [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] N,N-dimethylcarbamate?
[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] N,N-dimethylcarbamate has a molecular weight of 399.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 3614880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).