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

C20H18N2O5 — CID 138973210

IUPACethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
SMILES[H]/N=C1\O[C@@H]([C@]2(C(=O)OCC)NC(=O)c3ccccc32)c2ccc(OC)cc21
InChIInChI=1S/C20H18N2O5/c1-3-26-19(24)20(15-7-5-4-6-13(15)18(23)22-20)16-12-9-8-11(25-2)10-14(12)17(21)27-16/h4-10,16,21H,3H2,1-2H3,(H,22,23)/b21-17-/t16-,20-/m1/s1
InChIKeyPYNYHKFNKDNIOD-ZRZSUIEPSA-N
MW366.37 g/mol
LogP2.29
Rot. Bonds4

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

ethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 138973210) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is ethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
PubChem CID138973210
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Nameethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
SMILES[H]/N=C1\O[C@@H]([C@]2(C(=O)OCC)NC(=O)c3ccccc32)c2ccc(OC)cc21
InChIInChI=1S/C20H18N2O5/c1-3-26-19(24)20(15-7-5-4-6-13(15)18(23)22-20)16-12-9-8-11(25-2)10-14(12)17(21)27-16/h4-10,16,21H,3H2,1-2H3,(H,22,23)/b21-17-/t16-,20-/m1/s1
InChIKeyPYNYHKFNKDNIOD-ZRZSUIEPSA-N
XLogP2.29
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R)-1-[(1R)-5-fluoro-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138971661
ethyl (1R)-1-[(1R)-3-imino-5-phenyl-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138971544
ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138974064
ethyl (1R)-1-[(1R)-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138974273
Methyl 6-methoxy-3-oxo-1-(3-(phenylethynyl)phenyl)isoindoline-1-carboxylate
CID 176522431
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-([1,1'-biphenyl]-3-yl)-6-methoxy-3-oxoisoindoline-1-carboxylate
CID 176522459

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of ethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (CID 138973210) is ethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate is [H]/N=C1\O[C@@H]([C@]2(C(=O)OCC)NC(=O)c3ccccc32)c2ccc(OC)cc21.
What is the InChIKey of ethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is PYNYHKFNKDNIOD-ZRZSUIEPSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-3-26-19(24)20(15-7-5-4-6-13(15)18(23)22-20)16-12-9-8-11(25-2)10-14(12)17(21)27-16/h4-10,16,21H,3H2,1-2H3,(H,22,23)/b21-17-/t16-,20-/m1/s1.
What are the key properties of ethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
ethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 138973210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).