(2Z)-2-[(5-amino-2,4-dimethoxyphenyl)methylidene]-5,6,7-trimethoxy-1-benzofuran-3-one

C20H21NO7 — CID 57391238

IUPAC(2Z)-2-[(5-amino-2,4-dimethoxyphenyl)methylidene]-5,6,7-trimethoxy-1-benzofuran-3-one
SMILESCOc1cc(OC)c(/C=C2\Oc3c(cc(OC)c(OC)c3OC)C2=O)cc1N
InChIInChI=1S/C20H21NO7/c1-23-13-9-14(24-2)12(21)6-10(13)7-15-17(22)11-8-16(25-3)19(26-4)20(27-5)18(11)28-15/h6-9H,21H2,1-5H3/b15-7-
InChIKeyONCCVDGZMDSXEM-CHHVJCJISA-N
MW387.39 g/mol
LogP2.93
Rot. Bonds6

About (2Z)-2-[(5-amino-2,4-dimethoxyphenyl)methylidene]-5,6,7-trimethoxy-1-benzofuran-3-one

(2Z)-2-[(5-amino-2,4-dimethoxyphenyl)methylidene]-5,6,7-trimethoxy-1-benzofuran-3-one (PubChem CID 57391238) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is (2Z)-2-[(5-amino-2,4-dimethoxyphenyl)methylidene]-5,6,7-trimethoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(5-amino-2,4-dimethoxyphenyl)methylidene]-5,6,7-trimethoxy-1-benzofuran-3-one
PubChem CID57391238
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name(2Z)-2-[(5-amino-2,4-dimethoxyphenyl)methylidene]-5,6,7-trimethoxy-1-benzofuran-3-one
SMILESCOc1cc(OC)c(/C=C2\Oc3c(cc(OC)c(OC)c3OC)C2=O)cc1N
InChIInChI=1S/C20H21NO7/c1-23-13-9-14(24-2)12(21)6-10(13)7-15-17(22)11-8-16(25-3)19(26-4)20(27-5)18(11)28-15/h6-9H,21H2,1-5H3/b15-7-
InChIKeyONCCVDGZMDSXEM-CHHVJCJISA-N
XLogP2.93
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2E)-5,6,7-trimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 10308825
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate
CID 2002858
[(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397768
(2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate
CID 29094111
[(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
[(2E)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2009795
(2Z)-4,6-dimethoxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 15965446
(2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one
CID 156676663
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397764
(2E)-2-[(2-aminophenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 177440525
methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 7001734
3-oxo-7-propyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-5-carboxylic acid
CID 54026934

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-amino-2,4-dimethoxyphenyl)methylidene]-5,6,7-trimethoxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(5-amino-2,4-dimethoxyphenyl)methylidene]-5,6,7-trimethoxy-1-benzofuran-3-one (CID 57391238) is (2Z)-2-[(5-amino-2,4-dimethoxyphenyl)methylidene]-5,6,7-trimethoxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(5-amino-2,4-dimethoxyphenyl)methylidene]-5,6,7-trimethoxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(5-amino-2,4-dimethoxyphenyl)methylidene]-5,6,7-trimethoxy-1-benzofuran-3-one is COc1cc(OC)c(/C=C2\Oc3c(cc(OC)c(OC)c3OC)C2=O)cc1N.
What is the InChIKey of (2Z)-2-[(5-amino-2,4-dimethoxyphenyl)methylidene]-5,6,7-trimethoxy-1-benzofuran-3-one?
The InChIKey is ONCCVDGZMDSXEM-CHHVJCJISA-N. The full InChI is InChI=1S/C20H21NO7/c1-23-13-9-14(24-2)12(21)6-10(13)7-15-17(22)11-8-16(25-3)19(26-4)20(27-5)18(11)28-15/h6-9H,21H2,1-5H3/b15-7-.
What are the key properties of (2Z)-2-[(5-amino-2,4-dimethoxyphenyl)methylidene]-5,6,7-trimethoxy-1-benzofuran-3-one?
(2Z)-2-[(5-amino-2,4-dimethoxyphenyl)methylidene]-5,6,7-trimethoxy-1-benzofuran-3-one has a molecular weight of 387.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-amino-2,4-dimethoxyphenyl)methylidene]-5,6,7-trimethoxy-1-benzofuran-3-one is sourced from PubChem (CID 57391238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).