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

C25H19NO5 — CID 138972584

IUPACethyl (1R)-3-oxo-1-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate
SMILESCCOC(=O)[C@@]1([C@@H]2OC(=O)c3cc(-c4ccccc4)ccc32)NC(=O)c2ccccc21
InChIInChI=1S/C25H19NO5/c1-2-30-24(29)25(20-11-7-6-10-18(20)22(27)26-25)21-17-13-12-16(14-19(17)23(28)31-21)15-8-4-3-5-9-15/h3-14,21H,2H2,1H3,(H,26,27)/t21-,25-/m1/s1
InChIKeyPBEFRBGFMUAASP-PXDATVDWSA-N
MW413.43 g/mol
LogP3.77
Rot. Bonds4

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

ethyl (1R)-3-oxo-1-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate (PubChem CID 138972584) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is ethyl (1R)-3-oxo-1-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-3-oxo-1-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate
PubChem CID138972584
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Nameethyl (1R)-3-oxo-1-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate
SMILESCCOC(=O)[C@@]1([C@@H]2OC(=O)c3cc(-c4ccccc4)ccc32)NC(=O)c2ccccc21
InChIInChI=1S/C25H19NO5/c1-2-30-24(29)25(20-11-7-6-10-18(20)22(27)26-25)21-17-13-12-16(14-19(17)23(28)31-21)15-8-4-3-5-9-15/h3-14,21H,2H2,1H3,(H,26,27)/t21-,25-/m1/s1
InChIKeyPBEFRBGFMUAASP-PXDATVDWSA-N
XLogP3.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate
CID 45484142
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
(4-fluorophenyl)methyl (3R)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-methyl-3-phenylmethoxybutanoate
CID 173909516
benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 56600618
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)-5-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138973662
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-3-oxo-1-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate?
The IUPAC name of ethyl (1R)-3-oxo-1-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate (CID 138972584) is ethyl (1R)-3-oxo-1-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl (1R)-3-oxo-1-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate?
The canonical SMILES for ethyl (1R)-3-oxo-1-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate is CCOC(=O)[C@@]1([C@@H]2OC(=O)c3cc(-c4ccccc4)ccc32)NC(=O)c2ccccc21.
What is the InChIKey of ethyl (1R)-3-oxo-1-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate?
The InChIKey is PBEFRBGFMUAASP-PXDATVDWSA-N. The full InChI is InChI=1S/C25H19NO5/c1-2-30-24(29)25(20-11-7-6-10-18(20)22(27)26-25)21-17-13-12-16(14-19(17)23(28)31-21)15-8-4-3-5-9-15/h3-14,21H,2H2,1H3,(H,26,27)/t21-,25-/m1/s1.
What are the key properties of ethyl (1R)-3-oxo-1-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate?
ethyl (1R)-3-oxo-1-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-3-oxo-1-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate is sourced from PubChem (CID 138972584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).