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

C21H21NO6 — CID 4836485

IUPAC[2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
SMILESCOc1ccc(C=C2Oc3c(ccc(OC(=O)N(C)C)c3C)C2=O)c(OC)c1
InChIInChI=1S/C21H21NO6/c1-12-16(28-21(24)22(2)3)9-8-15-19(23)18(27-20(12)15)10-13-6-7-14(25-4)11-17(13)26-5/h6-11H,1-5H3
InChIKeyQFFKNSFWTLVRDB-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.69
Rot. Bonds4

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

[2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate (PubChem CID 4836485) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
PubChem CID4836485
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
SMILESCOc1ccc(C=C2Oc3c(ccc(OC(=O)N(C)C)c3C)C2=O)c(OC)c1
InChIInChI=1S/C21H21NO6/c1-12-16(28-21(24)22(2)3)9-8-15-19(23)18(27-20(12)15)10-13-6-7-14(25-4)11-17(13)26-5/h6-11H,1-5H3
InChIKeyQFFKNSFWTLVRDB-UHFFFAOYSA-N
XLogP3.69
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate with MolForge

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Related Compounds

[2-methoxy-4-[(E)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] N,N-dimethylcarbamate
CID 98384918
[(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397768
[(2Z)-7-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
CID 95397825
methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275118
(2Z,9R)-2-[(2,4-dimethoxyphenyl)methylidene]-9-(4-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125429256
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397764
N-(2,4-dimethoxyphenyl)-2-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 4908567
3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163181360
[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 7243346
[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274925
[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4836530
(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 29105021

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate (CID 4836485) is [2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate is COc1ccc(C=C2Oc3c(ccc(OC(=O)N(C)C)c3C)C2=O)c(OC)c1.
What is the InChIKey of [2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate?
The InChIKey is QFFKNSFWTLVRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-12-16(28-21(24)22(2)3)9-8-15-19(23)18(27-20(12)15)10-13-6-7-14(25-4)11-17(13)26-5/h6-11H,1-5H3.
What are the key properties of [2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate?
[2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate has a molecular weight of 383.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 4836485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).