ethyl 4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoate

C18H17NO3 — CID 5260631

IUPACethyl 4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO3/c1-2-22-18(21)14-9-7-13(8-10-14)11-19-12-15-5-3-4-6-16(15)17(19)20/h3-10H,2,11-12H2,1H3
InChIKeyNIPBCZZYZUATKY-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.02
Rot. Bonds4

About ethyl 4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoate

ethyl 4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoate (PubChem CID 5260631) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoate
PubChem CID5260631
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Nameethyl 4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO3/c1-2-22-18(21)14-9-7-13(8-10-14)11-19-12-15-5-3-4-6-16(15)17(19)20/h3-10H,2,11-12H2,1H3
InChIKeyNIPBCZZYZUATKY-UHFFFAOYSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
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 4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoate?
The IUPAC name of ethyl 4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoate (CID 5260631) is ethyl 4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoate is CCOC(=O)c1ccc(CN2Cc3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoate?
The InChIKey is NIPBCZZYZUATKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-22-18(21)14-9-7-13(8-10-14)11-19-12-15-5-3-4-6-16(15)17(19)20/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoate?
ethyl 4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoate has a molecular weight of 295.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 5260631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).