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

C19H16N2O4 — CID 138974273

IUPACethyl (1R)-1-[(1R)-3-imino-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)c2ccccc21
InChIInChI=1S/C19H16N2O4/c1-2-24-18(23)19(14-10-6-5-9-13(14)17(22)21-19)15-11-7-3-4-8-12(11)16(20)25-15/h3-10,15,20H,2H2,1H3,(H,21,22)/b20-16-/t15-,19-/m1/s1
InChIKeyKYDRBWOLVWMVGE-XXSKEMDSSA-N
MW336.35 g/mol
LogP2.29
Rot. Bonds3

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

ethyl (1R)-1-[(1R)-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 138974273) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethyl (1R)-1-[(1R)-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-[(1R)-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
PubChem CID138974273
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Nameethyl (1R)-1-[(1R)-3-imino-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)c2ccccc21
InChIInChI=1S/C19H16N2O4/c1-2-24-18(23)19(14-10-6-5-9-13(14)17(22)21-19)15-11-7-3-4-8-12(11)16(20)25-15/h3-10,15,20H,2H2,1H3,(H,21,22)/b20-16-/t15-,19-/m1/s1
InChIKeyKYDRBWOLVWMVGE-XXSKEMDSSA-N
XLogP2.29
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

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)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138972432
benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 56600618
benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 56601310
ethyl (1R)-1-[(1R)-3-imino-5-phenyl-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138971544
ethyl (1R)-3-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate
CID 138971660
ethyl (1R)-1-[(1R)-5-chloro-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138972433
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-naphthalen-1-yl-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138972585
ethyl (1R)-1-[(1R)-5-chloro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138973209
ethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138973210
ethyl (1R)-1-[(1R)-5-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138973662

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[(1R)-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of ethyl (1R)-1-[(1R)-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (CID 138974273) is ethyl (1R)-1-[(1R)-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[(1R)-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-[(1R)-3-imino-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)c2ccccc21.
What is the InChIKey of ethyl (1R)-1-[(1R)-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is KYDRBWOLVWMVGE-XXSKEMDSSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-2-24-18(23)19(14-10-6-5-9-13(14)17(22)21-19)15-11-7-3-4-8-12(11)16(20)25-15/h3-10,15,20H,2H2,1H3,(H,21,22)/b20-16-/t15-,19-/m1/s1.
What are the key properties of ethyl (1R)-1-[(1R)-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
ethyl (1R)-1-[(1R)-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-[(1R)-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 138974273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).