2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate

C20H14NO8- — CID 7094976

IUPAC2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate
SMILESO=C([O-])CNC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C20H15NO8/c22-18(21-8-19(23)24)9-26-12-2-3-13-15(7-12)29-17(20(13)25)6-11-1-4-14-16(5-11)28-10-27-14/h1-7H,8-10H2,(H,21,22)(H,23,24)/p-1/b17-6-
InChIKeyIYRKRAYUTNONFM-FMQZQXMHSA-M
MW396.33 g/mol
LogP0.28
Rot. Bonds6

About 2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate

2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate (PubChem CID 7094976) has the molecular formula C20H14NO8- and a molecular weight of 396.33 g/mol. Its IUPAC name is 2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate.

Molecular Properties

Compound Name2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate
PubChem CID7094976
Molecular FormulaC20H14NO8-
Molecular Weight396.33 g/mol
Exact Mass396.07
IUPAC Name2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate
SMILESO=C([O-])CNC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C20H15NO8/c22-18(21-8-19(23)24)9-26-12-2-3-13-15(7-12)29-17(20(13)25)6-11-1-4-14-16(5-11)28-10-27-14/h1-7H,8-10H2,(H,21,22)(H,23,24)/p-1/b17-6-
InChIKeyIYRKRAYUTNONFM-FMQZQXMHSA-M
XLogP0.28
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid
CID 4965203
(2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate
CID 40826043
(2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen
CID 158711815
2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide
CID 4901998
2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(2,6-dimethylphenyl)acetamide
CID 4907657
(2R,3S)-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
CID 162936462
4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid
CID 4839094
[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4894615
[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate
CID 15480866
2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 7597740
2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4837017
2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838978

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate?
The IUPAC name of 2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate (CID 7094976) is 2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate.
What is the SMILES notation for 2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate?
The canonical SMILES for 2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate is O=C([O-])CNC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O.
What is the InChIKey of 2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate?
The InChIKey is IYRKRAYUTNONFM-FMQZQXMHSA-M. The full InChI is InChI=1S/C20H15NO8/c22-18(21-8-19(23)24)9-26-12-2-3-13-15(7-12)29-17(20(13)25)6-11-1-4-14-16(5-11)28-10-27-14/h1-7H,8-10H2,(H,21,22)(H,23,24)/p-1/b17-6-.
What are the key properties of 2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate?
2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate has a molecular weight of 396.33 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate is sourced from PubChem (CID 7094976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).