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

C23H17NO7 — CID 4973742

IUPACmethyl 2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COc1ccc2c(c1)OC(=Cc1ccco1)C2=O
InChIInChI=1S/C23H17NO7/c1-28-23(27)16-6-2-3-7-18(16)24-21(25)13-30-15-8-9-17-19(11-15)31-20(22(17)26)12-14-5-4-10-29-14/h2-12H,13H2,1H3,(H,24,25)
InChIKeyYXEGCJRUVAGYMF-UHFFFAOYSA-N
MW419.39 g/mol
LogP3.70
Rot. Bonds6

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

methyl 2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate (PubChem CID 4973742) has the molecular formula C23H17NO7 and a molecular weight of 419.39 g/mol. Its IUPAC name is methyl 2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate
PubChem CID4973742
Molecular FormulaC23H17NO7
Molecular Weight419.39 g/mol
Exact Mass419.10
IUPAC Namemethyl 2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COc1ccc2c(c1)OC(=Cc1ccco1)C2=O
InChIInChI=1S/C23H17NO7/c1-28-23(27)16-6-2-3-7-18(16)24-21(25)13-30-15-8-9-17-19(11-15)31-20(22(17)26)12-14-5-4-10-29-14/h2-12H,13H2,1H3,(H,24,25)
InChIKeyYXEGCJRUVAGYMF-UHFFFAOYSA-N
XLogP3.70
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

methyl 2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate
CID 4908423
2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838978
N-(2,4-dimethoxyphenyl)-2-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 4908567
ethyl (2S)-2-[[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 2010044
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 5009227
2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-pyridin-2-ylacetamide
CID 4906118
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4243412
6-[(2-chloro-6-fluorophenyl)methoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one
CID 3984075
methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 836161
2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
CID 4967074
methyl 2-[[2-(3-tert-butylphenoxy)acetyl]amino]benzoate
CID 112977644
N-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
CID 4899910

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate (CID 4973742) is methyl 2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)COc1ccc2c(c1)OC(=Cc1ccco1)C2=O.
What is the InChIKey of methyl 2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate?
The InChIKey is YXEGCJRUVAGYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO7/c1-28-23(27)16-6-2-3-7-18(16)24-21(25)13-30-15-8-9-17-19(11-15)31-20(22(17)26)12-14-5-4-10-29-14/h2-12H,13H2,1H3,(H,24,25).
What are the key properties of methyl 2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate?
methyl 2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate has a molecular weight of 419.39 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate is sourced from PubChem (CID 4973742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).