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

C19H15ClN2O4 — CID 138972433

IUPACethyl (1R)-1-[(1R)-5-chloro-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)c2ccc(Cl)cc21
InChIInChI=1S/C19H15ClN2O4/c1-2-25-18(24)19(14-6-4-3-5-12(14)17(23)22-19)15-11-8-7-10(20)9-13(11)16(21)26-15/h3-9,15,21H,2H2,1H3,(H,22,23)/b21-16-/t15-,19-/m1/s1
InChIKeyVTCFLSRHDYZHEH-MDCHLKGISA-N
MW370.79 g/mol
LogP2.94
Rot. Bonds3

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

ethyl (1R)-1-[(1R)-5-chloro-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 138972433) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is ethyl (1R)-1-[(1R)-5-chloro-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-[(1R)-5-chloro-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
PubChem CID138972433
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Nameethyl (1R)-1-[(1R)-5-chloro-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)c2ccc(Cl)cc21
InChIInChI=1S/C19H15ClN2O4/c1-2-25-18(24)19(14-6-4-3-5-12(14)17(23)22-19)15-11-8-7-10(20)9-13(11)16(21)26-15/h3-9,15,21H,2H2,1H3,(H,22,23)/b21-16-/t15-,19-/m1/s1
InChIKeyVTCFLSRHDYZHEH-MDCHLKGISA-N
XLogP2.94
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138972432
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)-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-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138974273

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[(1R)-5-chloro-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of ethyl (1R)-1-[(1R)-5-chloro-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (CID 138972433) is ethyl (1R)-1-[(1R)-5-chloro-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[(1R)-5-chloro-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-[(1R)-5-chloro-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)c2ccc(Cl)cc21.
What is the InChIKey of ethyl (1R)-1-[(1R)-5-chloro-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is VTCFLSRHDYZHEH-MDCHLKGISA-N. The full InChI is InChI=1S/C19H15ClN2O4/c1-2-25-18(24)19(14-6-4-3-5-12(14)17(23)22-19)15-11-8-7-10(20)9-13(11)16(21)26-15/h3-9,15,21H,2H2,1H3,(H,22,23)/b21-16-/t15-,19-/m1/s1.
What are the key properties of ethyl (1R)-1-[(1R)-5-chloro-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
ethyl (1R)-1-[(1R)-5-chloro-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 370.79 g/mol, XLogP of 2.94, 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)-5-chloro-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 138972433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).