ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate

C20H17NO6 — CID 138974064

IUPACethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCCOC(=O)[C@@]1([C@@H]2OC(=O)c3cc(OC)ccc32)NC(=O)c2ccccc21
InChIInChI=1S/C20H17NO6/c1-3-26-19(24)20(15-7-5-4-6-13(15)17(22)21-20)16-12-9-8-11(25-2)10-14(12)18(23)27-16/h4-10,16H,3H2,1-2H3,(H,21,22)/t16-,20-/m1/s1
InChIKeyHXNVSUGHIOWZGA-OXQOHEQNSA-N
MW367.36 g/mol
LogP2.11
Rot. Bonds4

About ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate

ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 138974064) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
PubChem CID138974064
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Nameethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCCOC(=O)[C@@]1([C@@H]2OC(=O)c3cc(OC)ccc32)NC(=O)c2ccccc21
InChIInChI=1S/C20H17NO6/c1-3-26-19(24)20(15-7-5-4-6-13(15)17(22)21-20)16-12-9-8-11(25-2)10-14(12)18(23)27-16/h4-10,16H,3H2,1-2H3,(H,21,22)/t16-,20-/m1/s1
InChIKeyHXNVSUGHIOWZGA-OXQOHEQNSA-N
XLogP2.11
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate with MolForge

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Related Compounds

ethyl (1R)-1-[(1R)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138972432
ethyl (1R)-3-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate
CID 138971660
ethyl (1R)-3-oxo-1-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate
CID 138972584
ethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138973210
Methyl 6-methoxy-3-oxo-1-(3-(phenylethynyl)phenyl)isoindoline-1-carboxylate
CID 176522431
Methyl 1-(3-bromophenyl)-6-methoxy-3-oxoisoindoline-1-carboxylate
CID 176522443
Methyl 1-(3-iodophenyl)-6-methoxy-3-oxoisoindoline-1-carboxylate
CID 176522444
Methyl 1-([1,1'-biphenyl]-4-yl)-6-methoxy-3-oxoisoindoline-1-carboxylate
CID 176522452
Methyl 1-(3',5'-dimethoxy-[1,1'-biphenyl]-3-yl)-3-oxoisoindoline-1-carboxylate
CID 176522454
Methyl 1-([1,1'-biphenyl]-3-yl)-6-methoxy-3-oxoisoindoline-1-carboxylate
CID 176522459
Diethyl 2-acetamido-2-[(2-methoxy-6-methoxycarbonylphenyl)methyl]propanedioate
CID 142566630
2-(1,3-Dioxo-5-phenylmethoxyisoindol-2-yl)-2-ethylpropanedioic acid
CID 152209281

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (CID 138974064) is ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate is CCOC(=O)[C@@]1([C@@H]2OC(=O)c3cc(OC)ccc32)NC(=O)c2ccccc21.
What is the InChIKey of ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is HXNVSUGHIOWZGA-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H17NO6/c1-3-26-19(24)20(15-7-5-4-6-13(15)17(22)21-20)16-12-9-8-11(25-2)10-14(12)18(23)27-16/h4-10,16H,3H2,1-2H3,(H,21,22)/t16-,20-/m1/s1.
What are the key properties of ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 367.36 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 138974064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).