ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate

C21H21NO7 — CID 40918823

IUPACethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C[C@H]2OC(=O)c3c2ccc(OC)c3OC)c1
InChIInChI=1S/C21H21NO7/c1-4-28-20(24)12-6-5-7-13(10-12)22-17(23)11-16-14-8-9-15(26-2)19(27-3)18(14)21(25)29-16/h5-10,16H,4,11H2,1-3H3,(H,22,23)/t16-/m1/s1
InChIKeyZDHLCZSTVSOGMK-MRXNPFEDSA-N
MW399.40 g/mol
LogP3.12
Rot. Bonds7

About ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate

ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate (PubChem CID 40918823) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate
PubChem CID40918823
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Nameethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C[C@H]2OC(=O)c3c2ccc(OC)c3OC)c1
InChIInChI=1S/C21H21NO7/c1-4-28-20(24)12-6-5-7-13(10-12)22-17(23)11-16-14-8-9-15(26-2)19(27-3)18(14)21(25)29-16/h5-10,16H,4,11H2,1-3H3,(H,22,23)/t16-/m1/s1
InChIKeyZDHLCZSTVSOGMK-MRXNPFEDSA-N
XLogP3.12
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

4-[[2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzamide
CID 99987333
2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 41087886
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[3-(1,2,4-triazol-4-yl)phenyl]acetamide
CID 91639882
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-methoxy-3-(tetrazol-1-yl)phenyl]acetamide
CID 86207096
2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid
CID 91638281
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]acetamide
CID 91638722
2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid
CID 91640884
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 91640902
ethyl 3-[[2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]benzoate
CID 20881689
ethyl 3-[(3-fluoro-4-methoxybenzoyl)amino]benzoate
CID 9228357
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 3-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 9228232

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate (CID 40918823) is ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C[C@H]2OC(=O)c3c2ccc(OC)c3OC)c1.
What is the InChIKey of ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate?
The InChIKey is ZDHLCZSTVSOGMK-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21NO7/c1-4-28-20(24)12-6-5-7-13(10-12)22-17(23)11-16-14-8-9-15(26-2)19(27-3)18(14)21(25)29-16/h5-10,16H,4,11H2,1-3H3,(H,22,23)/t16-/m1/s1.
What are the key properties of ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate?
ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate has a molecular weight of 399.40 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40918823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).