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

C29H21NO5 — CID 138973662

IUPACethyl (1R)-1-[(1R)-5-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCCOC(=O)[C@@]1([C@@H]2OC(=O)c3cc(-c4cccc5ccccc45)ccc32)NC(=O)c2ccccc21
InChIInChI=1S/C29H21NO5/c1-2-34-28(33)29(24-13-6-5-11-22(24)26(31)30-29)25-21-15-14-18(16-23(21)27(32)35-25)20-12-7-9-17-8-3-4-10-19(17)20/h3-16,25H,2H2,1H3,(H,30,31)/t25-,29-/m1/s1
InChIKeyUQQXNSJIBYCVEM-VAVYLYDRSA-N
MW463.49 g/mol
LogP4.92
Rot. Bonds4

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

ethyl (1R)-1-[(1R)-5-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 138973662) has the molecular formula C29H21NO5 and a molecular weight of 463.49 g/mol. Its IUPAC name is ethyl (1R)-1-[(1R)-5-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-[(1R)-5-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
PubChem CID138973662
Molecular FormulaC29H21NO5
Molecular Weight463.49 g/mol
Exact Mass463.14
IUPAC Nameethyl (1R)-1-[(1R)-5-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCCOC(=O)[C@@]1([C@@H]2OC(=O)c3cc(-c4cccc5ccccc45)ccc32)NC(=O)c2ccccc21
InChIInChI=1S/C29H21NO5/c1-2-34-28(33)29(24-13-6-5-11-22(24)26(31)30-29)25-21-15-14-18(16-23(21)27(32)35-25)20-12-7-9-17-8-3-4-10-19(17)20/h3-16,25H,2H2,1H3,(H,30,31)/t25-,29-/m1/s1
InChIKeyUQQXNSJIBYCVEM-VAVYLYDRSA-N
XLogP4.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

Methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate
CID 45484142
Methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate
CID 45484197
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)-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)-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138974273
Methyl 1-(4-(naphthalen-1-yl)phenyl)-3-oxoisoindoline-1-carboxylate
CID 176522449
1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]hexanedioate
CID 56982286
1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-amino-3-oxopropyl)benzoyl]amino]hexanedioate
CID 57152663

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[(1R)-5-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of ethyl (1R)-1-[(1R)-5-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (CID 138973662) is ethyl (1R)-1-[(1R)-5-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[(1R)-5-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-[(1R)-5-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate is CCOC(=O)[C@@]1([C@@H]2OC(=O)c3cc(-c4cccc5ccccc45)ccc32)NC(=O)c2ccccc21.
What is the InChIKey of ethyl (1R)-1-[(1R)-5-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is UQQXNSJIBYCVEM-VAVYLYDRSA-N. The full InChI is InChI=1S/C29H21NO5/c1-2-34-28(33)29(24-13-6-5-11-22(24)26(31)30-29)25-21-15-14-18(16-23(21)27(32)35-25)20-12-7-9-17-8-3-4-10-19(17)20/h3-16,25H,2H2,1H3,(H,30,31)/t25-,29-/m1/s1.
What are the key properties of ethyl (1R)-1-[(1R)-5-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
ethyl (1R)-1-[(1R)-5-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 463.49 g/mol, XLogP of 4.92, 4 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-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 138973662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).