ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate

C19H19NO4 — CID 101264163

IUPACethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate
SMILESCCOC(=O)C(c1ccc(OC)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C19H19NO4/c1-3-24-19(22)17(13-8-10-15(23-2)11-9-13)20-12-14-6-4-5-7-16(14)18(20)21/h4-11,17H,3,12H2,1-2H3
InChIKeyKAZCRESUXJAZEK-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.96
Rot. Bonds5

About ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate

ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate (PubChem CID 101264163) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate
PubChem CID101264163
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate
SMILESCCOC(=O)C(c1ccc(OC)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C19H19NO4/c1-3-24-19(22)17(13-8-10-15(23-2)11-9-13)20-12-14-6-4-5-7-16(14)18(20)21/h4-11,17H,3,12H2,1-2H3
InChIKeyKAZCRESUXJAZEK-UHFFFAOYSA-N
XLogP2.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one
CID 7096738
2-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46277897
ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]acetate
CID 92688363
[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate
CID 87748558
methyl (2R)-2-amino-2-phenylacetate;methyl (2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetate
CID 161202330
2-[(1S)-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
CID 118594278
ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate
CID 153352723
2-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetic acid
CID 69217122
N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277902
diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate
CID 20862751
3-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277936
N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277871

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate?
The IUPAC name of ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate (CID 101264163) is ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate?
The canonical SMILES for ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate is CCOC(=O)C(c1ccc(OC)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate?
The InChIKey is KAZCRESUXJAZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-24-19(22)17(13-8-10-15(23-2)11-9-13)20-12-14-6-4-5-7-16(14)18(20)21/h4-11,17H,3,12H2,1-2H3.
What are the key properties of ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate?
ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate has a molecular weight of 325.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate is sourced from PubChem (CID 101264163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).