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

C29H22N2O4 — CID 138972585

IUPACethyl (1R)-1-[(1R)-3-imino-5-naphthalen-1-yl-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(-c3cccc4ccccc34)cc21
InChIInChI=1S/C29H22N2O4/c1-2-34-28(33)29(24-13-6-5-11-22(24)27(32)31-29)25-21-15-14-18(16-23(21)26(30)35-25)20-12-7-9-17-8-3-4-10-19(17)20/h3-16,25,30H,2H2,1H3,(H,31,32)/b30-26-/t25-,29-/m1/s1
InChIKeyUGAWMCAIXPZHHB-UYLTVHLASA-N
MW462.51 g/mol
LogP5.11
Rot. Bonds4

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

ethyl (1R)-1-[(1R)-3-imino-5-naphthalen-1-yl-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 138972585) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is ethyl (1R)-1-[(1R)-3-imino-5-naphthalen-1-yl-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-[(1R)-3-imino-5-naphthalen-1-yl-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
PubChem CID138972585
Molecular FormulaC29H22N2O4
Molecular Weight462.51 g/mol
Exact Mass462.16
IUPAC Nameethyl (1R)-1-[(1R)-3-imino-5-naphthalen-1-yl-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(-c3cccc4ccccc34)cc21
InChIInChI=1S/C29H22N2O4/c1-2-34-28(33)29(24-13-6-5-11-22(24)27(32)31-29)25-21-15-14-18(16-23(21)26(30)35-25)20-12-7-9-17-8-3-4-10-19(17)20/h3-16,25,30H,2H2,1H3,(H,31,32)/b30-26-/t25-,29-/m1/s1
InChIKeyUGAWMCAIXPZHHB-UYLTVHLASA-N
XLogP5.11
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.11
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)-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)-5-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138973662
ethyl (1R)-1-[(1R)-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138974273
[2-(1-Naphthalen-1-ylethylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46608182

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[(1R)-3-imino-5-naphthalen-1-yl-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of ethyl (1R)-1-[(1R)-3-imino-5-naphthalen-1-yl-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (CID 138972585) is ethyl (1R)-1-[(1R)-3-imino-5-naphthalen-1-yl-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[(1R)-3-imino-5-naphthalen-1-yl-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-[(1R)-3-imino-5-naphthalen-1-yl-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(-c3cccc4ccccc34)cc21.
What is the InChIKey of ethyl (1R)-1-[(1R)-3-imino-5-naphthalen-1-yl-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is UGAWMCAIXPZHHB-UYLTVHLASA-N. The full InChI is InChI=1S/C29H22N2O4/c1-2-34-28(33)29(24-13-6-5-11-22(24)27(32)31-29)25-21-15-14-18(16-23(21)26(30)35-25)20-12-7-9-17-8-3-4-10-19(17)20/h3-16,25,30H,2H2,1H3,(H,31,32)/b30-26-/t25-,29-/m1/s1.
What are the key properties of ethyl (1R)-1-[(1R)-3-imino-5-naphthalen-1-yl-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
ethyl (1R)-1-[(1R)-3-imino-5-naphthalen-1-yl-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 5.11, 4 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-5-naphthalen-1-yl-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 138972585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).