6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

C21H20O7 — CID 4835068

IUPAC6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1cc(C=C2Oc3cc(OCC(C)=O)ccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C21H20O7/c1-12(22)11-27-14-5-6-15-16(10-14)28-17(20(15)23)7-13-8-18(24-2)21(26-4)19(9-13)25-3/h5-10H,11H2,1-4H3
InChIKeyZCBKJSGWKBYYDA-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.30
Rot. Bonds7

About 6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 4835068) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID4835068
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1cc(C=C2Oc3cc(OCC(C)=O)ccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C21H20O7/c1-12(22)11-27-14-5-6-15-16(10-14)28-17(20(15)23)7-13-8-18(24-2)21(26-4)19(9-13)25-3/h5-10H,11H2,1-4H3
InChIKeyZCBKJSGWKBYYDA-UHFFFAOYSA-N
XLogP3.30
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.30
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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Related Compounds

6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5266094
N-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide
CID 73399424
2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4837017
2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid
CID 110207484
[2-methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 18836038
2-[[3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide
CID 162857760
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 19260971
[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate
CID 2009403
2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one
CID 4973228
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(3,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3785166
6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3830880
2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 7597740

Frequently Asked Questions

What is the IUPAC name of 6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one (CID 4835068) is 6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one is COc1cc(C=C2Oc3cc(OCC(C)=O)ccc3C2=O)cc(OC)c1OC.
What is the InChIKey of 6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is ZCBKJSGWKBYYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-12(22)11-27-14-5-6-15-16(10-14)28-17(20(15)23)7-13-8-18(24-2)21(26-4)19(9-13)25-3/h5-10H,11H2,1-4H3.
What are the key properties of 6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 384.38 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 4835068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).