2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-(oxolan-2-ylmethyl)acetamide

C24H25NO7 — CID 163091491

IUPAC2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1cccc(C=C2Oc3cc(OCC(=O)NCC4CCCO4)ccc3C2=O)c1OC
InChIInChI=1S/C24H25NO7/c1-28-19-7-3-5-15(24(19)29-2)11-21-23(27)18-9-8-16(12-20(18)32-21)31-14-22(26)25-13-17-6-4-10-30-17/h3,5,7-9,11-12,17H,4,6,10,13-14H2,1-2H3,(H,25,26)
InChIKeyFPTZIAYUCURKMD-UHFFFAOYSA-N
MW439.46 g/mol
LogP2.99
Rot. Bonds8

About 2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-(oxolan-2-ylmethyl)acetamide

2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 163091491) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID163091491
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1cccc(C=C2Oc3cc(OCC(=O)NCC4CCCO4)ccc3C2=O)c1OC
InChIInChI=1S/C24H25NO7/c1-28-19-7-3-5-15(24(19)29-2)11-21-23(27)18-9-8-16(12-20(18)32-21)31-14-22(26)25-13-17-6-4-10-30-17/h3,5,7-9,11-12,17H,4,6,10,13-14H2,1-2H3,(H,25,26)
InChIKeyFPTZIAYUCURKMD-UHFFFAOYSA-N
XLogP2.99
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 6532887
4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 4837582
2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-pyridin-2-ylacetamide
CID 4906118
2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4870091
2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4966045
2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838950
2-[6-(2,6-dimethoxyphenyl)naphthalen-2-yl]oxy-N-(oxolan-2-ylmethyl)acetamide
CID 172658899
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one
CID 118723584
methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7001664
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride
CID 118723583
(2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 71963968
2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
CID 4967074

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-(oxolan-2-ylmethyl)acetamide (CID 163091491) is 2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-(oxolan-2-ylmethyl)acetamide is COc1cccc(C=C2Oc3cc(OCC(=O)NCC4CCCO4)ccc3C2=O)c1OC.
What is the InChIKey of 2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is FPTZIAYUCURKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7/c1-28-19-7-3-5-15(24(19)29-2)11-21-23(27)18-9-8-16(12-20(18)32-21)31-14-22(26)25-13-17-6-4-10-30-17/h3,5,7-9,11-12,17H,4,6,10,13-14H2,1-2H3,(H,25,26).
What are the key properties of 2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-(oxolan-2-ylmethyl)acetamide?
2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 439.46 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 163091491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).