3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid

C17H15NO6 — CID 7657786

IUPAC3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H15NO6/c1-22-12-7-6-11-13(14(12)23-2)17(21)24-15(11)18-10-5-3-4-9(8-10)16(19)20/h3-8,15,18H,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyIAWPVXRDVVCERK-HNNXBMFYSA-N
MW329.31 g/mol
LogP2.68
Rot. Bonds5

About 3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid

3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid (PubChem CID 7657786) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
PubChem CID7657786
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H15NO6/c1-22-12-7-6-11-13(14(12)23-2)17(21)24-15(11)18-10-5-3-4-9(8-10)16(19)20/h3-8,15,18H,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyIAWPVXRDVVCERK-HNNXBMFYSA-N
XLogP2.68
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3771406
(3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657817
(3R)-3-(3-fluoroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 914872
(Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid
CID 2308646
3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3627460
(3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7574660
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3807565
3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2863991
7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one
CID 2028618
(3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657778
1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3-(4-methoxyphenyl)urea
CID 6574304

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid?
The IUPAC name of 3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid (CID 7657786) is 3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid?
The canonical SMILES for 3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid is COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid?
The InChIKey is IAWPVXRDVVCERK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-22-12-7-6-11-13(14(12)23-2)17(21)24-15(11)18-10-5-3-4-9(8-10)16(19)20/h3-8,15,18H,1-2H3,(H,19,20)/t15-/m0/s1.
What are the key properties of 3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid?
3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid has a molecular weight of 329.31 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid is sourced from PubChem (CID 7657786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).