2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid

C21H20N2O8 — CID 91638281

IUPAC2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid
SMILESCOc1ccc2c(c1OC)C(=O)OC2CC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C21H20N2O8/c1-29-14-8-7-13-15(31-21(28)18(13)19(14)30-2)9-16(24)23-12-5-3-11(4-6-12)20(27)22-10-17(25)26/h3-8,15H,9-10H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyZETPMYBEMRJTHC-UHFFFAOYSA-N
MW428.40 g/mol
LogP1.76
Rot. Bonds8

About 2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid

2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 91638281) has the molecular formula C21H20N2O8 and a molecular weight of 428.40 g/mol. Its IUPAC name is 2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid
PubChem CID91638281
Molecular FormulaC21H20N2O8
Molecular Weight428.40 g/mol
Exact Mass428.12
IUPAC Name2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid
SMILESCOc1ccc2c(c1OC)C(=O)OC2CC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C21H20N2O8/c1-29-14-8-7-13-15(31-21(28)18(13)19(14)30-2)9-16(24)23-12-5-3-11(4-6-12)20(27)22-10-17(25)26/h3-8,15H,9-10H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyZETPMYBEMRJTHC-UHFFFAOYSA-N
XLogP1.76
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid 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-[3-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenoxy]acetic acid
CID 91640584
2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid
CID 91640884
ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate
CID 40918823
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 91640902
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-methoxy-3-(tetrazol-1-yl)phenyl]acetamide
CID 86207096
(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
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-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[3-(1,2,4-triazol-4-yl)phenyl]acetamide
CID 91639882
3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2837120
(3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 92907509

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid (CID 91638281) is 2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid is COc1ccc2c(c1OC)C(=O)OC2CC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid?
The InChIKey is ZETPMYBEMRJTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O8/c1-29-14-8-7-13-15(31-21(28)18(13)19(14)30-2)9-16(24)23-12-5-3-11(4-6-12)20(27)22-10-17(25)26/h3-8,15H,9-10H2,1-2H3,(H,22,27)(H,23,24)(H,25,26).
What are the key properties of 2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid?
2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 428.40 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 91638281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).