2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid

C22H19NO9 — CID 4967074

IUPAC2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
SMILESCOc1ccccc1C=C1Oc2cc(OCC(=O)NC(CC(=O)O)C(=O)O)ccc2C1=O
InChIInChI=1S/C22H19NO9/c1-30-16-5-3-2-4-12(16)8-18-21(27)14-7-6-13(9-17(14)32-18)31-11-19(24)23-15(22(28)29)10-20(25)26/h2-9,15H,10-11H2,1H3,(H,23,24)(H,25,26)(H,28,29)
InChIKeyUBLNEDILXUFQCQ-UHFFFAOYSA-N
MW441.39 g/mol
LogP1.73
Rot. Bonds9

About 2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid

2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid (PubChem CID 4967074) has the molecular formula C22H19NO9 and a molecular weight of 441.39 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
PubChem CID4967074
Molecular FormulaC22H19NO9
Molecular Weight441.39 g/mol
Exact Mass441.11
IUPAC Name2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
SMILESCOc1ccccc1C=C1Oc2cc(OCC(=O)NC(CC(=O)O)C(=O)O)ccc2C1=O
InChIInChI=1S/C22H19NO9/c1-30-16-5-3-2-4-12(16)8-18-21(27)14-7-6-13(9-17(14)32-18)31-11-19(24)23-15(22(28)29)10-20(25)26/h2-9,15H,10-11H2,1H3,(H,23,24)(H,25,26)(H,28,29)
InChIKeyUBLNEDILXUFQCQ-UHFFFAOYSA-N
XLogP1.73
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-4-amino-2-[[2-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid
CID 71965238
2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4966045
2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4967292
2-[[2-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 73256357
(2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid
CID 71966758
5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid
CID 4966171
(2R,3S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
CID 163081665
2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
CID 73399781
4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 4837582
(2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 71963968
(2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid
CID 163006294
(2S,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid
CID 40915428

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid (CID 4967074) is 2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid is COc1ccccc1C=C1Oc2cc(OCC(=O)NC(CC(=O)O)C(=O)O)ccc2C1=O.
What is the InChIKey of 2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid?
The InChIKey is UBLNEDILXUFQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO9/c1-30-16-5-3-2-4-12(16)8-18-21(27)14-7-6-13(9-17(14)32-18)31-11-19(24)23-15(22(28)29)10-20(25)26/h2-9,15H,10-11H2,1H3,(H,23,24)(H,25,26)(H,28,29).
What are the key properties of 2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid?
2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid has a molecular weight of 441.39 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid is sourced from PubChem (CID 4967074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).