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

C19H14ClNO5 — CID 138973209

IUPACethyl (1R)-1-[(1R)-5-chloro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCCOC(=O)[C@@]1([C@@H]2OC(=O)c3cc(Cl)ccc32)NC(=O)c2ccccc21
InChIInChI=1S/C19H14ClNO5/c1-2-25-18(24)19(14-6-4-3-5-12(14)16(22)21-19)15-11-8-7-10(20)9-13(11)17(23)26-15/h3-9,15H,2H2,1H3,(H,21,22)/t15-,19-/m1/s1
InChIKeyJCSPBFRMBJCZOX-DNVCBOLYSA-N
MW371.78 g/mol
LogP2.75
Rot. Bonds3

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

ethyl (1R)-1-[(1R)-5-chloro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 138973209) has the molecular formula C19H14ClNO5 and a molecular weight of 371.78 g/mol. Its IUPAC name is ethyl (1R)-1-[(1R)-5-chloro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-[(1R)-5-chloro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
PubChem CID138973209
Molecular FormulaC19H14ClNO5
Molecular Weight371.78 g/mol
Exact Mass371.06
IUPAC Nameethyl (1R)-1-[(1R)-5-chloro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCCOC(=O)[C@@]1([C@@H]2OC(=O)c3cc(Cl)ccc32)NC(=O)c2ccccc21
InChIInChI=1S/C19H14ClNO5/c1-2-25-18(24)19(14-6-4-3-5-12(14)16(22)21-19)15-11-8-7-10(20)9-13(11)17(23)26-15/h3-9,15H,2H2,1H3,(H,21,22)/t15-,19-/m1/s1
InChIKeyJCSPBFRMBJCZOX-DNVCBOLYSA-N
XLogP2.75
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R)-1-[(1R)-5-chloro-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-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)-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-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138974273
(4-Chloro-2-ethylphenyl)methyl 2-(1,3-dioxoisoindol-4-yl)acetate
CID 140020895
(4-Chloro-2-methylphenyl)methyl 2-(1,3-dioxoisoindol-4-yl)acetate
CID 140020940

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[(1R)-5-chloro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of ethyl (1R)-1-[(1R)-5-chloro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (CID 138973209) is ethyl (1R)-1-[(1R)-5-chloro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[(1R)-5-chloro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-[(1R)-5-chloro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate is CCOC(=O)[C@@]1([C@@H]2OC(=O)c3cc(Cl)ccc32)NC(=O)c2ccccc21.
What is the InChIKey of ethyl (1R)-1-[(1R)-5-chloro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is JCSPBFRMBJCZOX-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H14ClNO5/c1-2-25-18(24)19(14-6-4-3-5-12(14)16(22)21-19)15-11-8-7-10(20)9-13(11)17(23)26-15/h3-9,15H,2H2,1H3,(H,21,22)/t15-,19-/m1/s1.
What are the key properties of ethyl (1R)-1-[(1R)-5-chloro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
ethyl (1R)-1-[(1R)-5-chloro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 371.78 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-[(1R)-5-chloro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 138973209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).