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

C26H21NO7 — CID 4908423

IUPACmethyl 2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COc1ccc2c(c1)OC(=Cc1cccc(OC)c1)C2=O
InChIInChI=1S/C26H21NO7/c1-31-17-7-5-6-16(12-17)13-23-25(29)20-11-10-18(14-22(20)34-23)33-15-24(28)27-21-9-4-3-8-19(21)26(30)32-2/h3-14H,15H2,1-2H3,(H,27,28)
InChIKeyWQLQCCWXMGJHQR-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.12
Rot. Bonds7

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

methyl 2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate (PubChem CID 4908423) has the molecular formula C26H21NO7 and a molecular weight of 459.45 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate
PubChem CID4908423
Molecular FormulaC26H21NO7
Molecular Weight459.45 g/mol
Exact Mass459.13
IUPAC Namemethyl 2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COc1ccc2c(c1)OC(=Cc1cccc(OC)c1)C2=O
InChIInChI=1S/C26H21NO7/c1-31-17-7-5-6-16(12-17)13-23-25(29)20-11-10-18(14-22(20)34-23)33-15-24(28)27-21-9-4-3-8-19(21)26(30)32-2/h3-14H,15H2,1-2H3,(H,27,28)
InChIKeyWQLQCCWXMGJHQR-UHFFFAOYSA-N
XLogP4.12
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate
CID 4973742
(2R,3S)-3-hydroxy-2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 163062180
tert-butyl 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5265365
N-(2,4-dimethoxyphenyl)-2-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 4908567
2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6236165
2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 7597740
6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3810008
[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 4601532
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide
CID 4901998
6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265656
2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861252

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate (CID 4908423) is methyl 2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)COc1ccc2c(c1)OC(=Cc1cccc(OC)c1)C2=O.
What is the InChIKey of methyl 2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate?
The InChIKey is WQLQCCWXMGJHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO7/c1-31-17-7-5-6-16(12-17)13-23-25(29)20-11-10-18(14-22(20)34-23)33-15-24(28)27-21-9-4-3-8-19(21)26(30)32-2/h3-14H,15H2,1-2H3,(H,27,28).
What are the key properties of methyl 2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate?
methyl 2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate has a molecular weight of 459.45 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate is sourced from PubChem (CID 4908423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).