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

C20H19NO8 — CID 91640584

IUPAC2-[3-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenoxy]acetic acid
SMILESCOc1ccc2c(c1OC)C(=O)OC2CC(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C20H19NO8/c1-26-14-7-6-13-15(29-20(25)18(13)19(14)27-2)9-16(22)21-11-4-3-5-12(8-11)28-10-17(23)24/h3-8,15H,9-10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyVCAAKYIVFALGFK-UHFFFAOYSA-N
MW401.37 g/mol
LogP2.41
Rot. Bonds8

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

2-[3-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenoxy]acetic acid (PubChem CID 91640584) has the molecular formula C20H19NO8 and a molecular weight of 401.37 g/mol. Its IUPAC name is 2-[3-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenoxy]acetic acid
PubChem CID91640584
Molecular FormulaC20H19NO8
Molecular Weight401.37 g/mol
Exact Mass401.11
IUPAC Name2-[3-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenoxy]acetic acid
SMILESCOc1ccc2c(c1OC)C(=O)OC2CC(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C20H19NO8/c1-26-14-7-6-13-15(29-20(25)18(13)19(14)27-2)9-16(22)21-11-4-3-5-12(8-11)28-10-17(23)24/h3-8,15H,9-10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyVCAAKYIVFALGFK-UHFFFAOYSA-N
XLogP2.41
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 41087886
4-[[2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzamide
CID 99987333
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-[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-(4,5-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
(3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 92907509
2-[3-[[2-(2-methoxyethylamino)acetyl]amino]phenoxy]acetic acid
CID 79282011
2-[3-[(2-cyclohexylacetyl)amino]phenoxy]acetic acid
CID 61058468
2-(3-methoxyphenoxy)-N-(3-methoxyphenyl)acetamide
CID 19204025

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenoxy]acetic acid (CID 91640584) is 2-[3-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenoxy]acetic acid is COc1ccc2c(c1OC)C(=O)OC2CC(=O)Nc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenoxy]acetic acid?
The InChIKey is VCAAKYIVFALGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO8/c1-26-14-7-6-13-15(29-20(25)18(13)19(14)27-2)9-16(22)21-11-4-3-5-12(8-11)28-10-17(23)24/h3-8,15H,9-10H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[3-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenoxy]acetic acid?
2-[3-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenoxy]acetic acid has a molecular weight of 401.37 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 91640584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).