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

C18H14NO8- — CID 7391963

IUPAC2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C18H15NO8/c1-25-14-6-4-10-15(27-18(22)16(10)17(14)26-2)8-13(21)11-7-9(19(23)24)3-5-12(11)20/h3-7,15,20H,8H2,1-2H3/p-1/t15-/m1/s1
InChIKeyGLIGHEKBKFFXNC-OAHLLOKOSA-M
MW372.31 g/mol
LogP2.17
Rot. Bonds6

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

2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate (PubChem CID 7391963) has the molecular formula C18H14NO8- and a molecular weight of 372.31 g/mol. Its IUPAC name is 2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate
PubChem CID7391963
Molecular FormulaC18H14NO8-
Molecular Weight372.31 g/mol
Exact Mass372.07
IUPAC Name2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C18H15NO8/c1-25-14-6-4-10-15(27-18(22)16(10)17(14)26-2)8-13(21)11-7-9(19(23)24)3-5-12(11)20/h3-7,15,20H,8H2,1-2H3/p-1/t15-/m1/s1
InChIKeyGLIGHEKBKFFXNC-OAHLLOKOSA-M
XLogP2.17
TPSA128.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
3-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 19616095
3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2837120
(3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7721292
(3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 40851678
4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate
CID 163117451
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[3-(1,2,4-triazol-4-yl)phenyl]acetamide
CID 91639882
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
1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide
CID 3739993
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
[(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea
CID 40571488

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate?
The IUPAC name of 2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate (CID 7391963) is 2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate.
What is the SMILES notation for 2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate?
The canonical SMILES for 2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate is COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate?
The InChIKey is GLIGHEKBKFFXNC-OAHLLOKOSA-M. The full InChI is InChI=1S/C18H15NO8/c1-25-14-6-4-10-15(27-18(22)16(10)17(14)26-2)8-13(21)11-7-9(19(23)24)3-5-12(11)20/h3-7,15,20H,8H2,1-2H3/p-1/t15-/m1/s1.
What are the key properties of 2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate?
2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate has a molecular weight of 372.31 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate is sourced from PubChem (CID 7391963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).