ethyl 3-oxo-2-phenyl-1H-isoindole-4-carboxylate

C17H15NO3 — CID 610559

IUPACethyl 3-oxo-2-phenyl-1H-isoindole-4-carboxylate
SMILESCCOC(=O)c1cccc2c1C(=O)N(c1ccccc1)C2
InChIInChI=1S/C17H15NO3/c1-2-21-17(20)14-10-6-7-12-11-18(16(19)15(12)14)13-8-4-3-5-9-13/h3-10H,2,11H2,1H3
InChIKeyPUZPXYOVLXQEJO-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.02
Rot. Bonds3

About ethyl 3-oxo-2-phenyl-1H-isoindole-4-carboxylate

ethyl 3-oxo-2-phenyl-1H-isoindole-4-carboxylate (PubChem CID 610559) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 3-oxo-2-phenyl-1H-isoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-phenyl-1H-isoindole-4-carboxylate
PubChem CID610559
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Nameethyl 3-oxo-2-phenyl-1H-isoindole-4-carboxylate
SMILESCCOC(=O)c1cccc2c1C(=O)N(c1ccccc1)C2
InChIInChI=1S/C17H15NO3/c1-2-21-17(20)14-10-6-7-12-11-18(16(19)15(12)14)13-8-4-3-5-9-13/h3-10H,2,11H2,1H3
InChIKeyPUZPXYOVLXQEJO-UHFFFAOYSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-phenyl-1H-isoindole-4-carboxylate?
The IUPAC name of ethyl 3-oxo-2-phenyl-1H-isoindole-4-carboxylate (CID 610559) is ethyl 3-oxo-2-phenyl-1H-isoindole-4-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-phenyl-1H-isoindole-4-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-phenyl-1H-isoindole-4-carboxylate is CCOC(=O)c1cccc2c1C(=O)N(c1ccccc1)C2.
What is the InChIKey of ethyl 3-oxo-2-phenyl-1H-isoindole-4-carboxylate?
The InChIKey is PUZPXYOVLXQEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-2-21-17(20)14-10-6-7-12-11-18(16(19)15(12)14)13-8-4-3-5-9-13/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 3-oxo-2-phenyl-1H-isoindole-4-carboxylate?
ethyl 3-oxo-2-phenyl-1H-isoindole-4-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-phenyl-1H-isoindole-4-carboxylate is sourced from PubChem (CID 610559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).