ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate

C20H19NO4 — CID 46253541

IUPACethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19NO4/c1-3-25-18(22)12-17(14-10-8-13(2)9-11-14)21-19(23)15-6-4-5-7-16(15)20(21)24/h4-11,17H,3,12H2,1-2H3
InChIKeyAJLBGMDCNPJPPU-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.29
Rot. Bonds5

About ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate

ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate (PubChem CID 46253541) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
PubChem CID46253541
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Nameethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19NO4/c1-3-25-18(22)12-17(14-10-8-13(2)9-11-14)21-19(23)15-6-4-5-7-16(15)20(21)24/h4-11,17H,3,12H2,1-2H3
InChIKeyAJLBGMDCNPJPPU-UHFFFAOYSA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 25419800
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 3121010
ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate
CID 130422004
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-2-pyridinyl)propanoate
CID 142676179
[4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium
CID 23315134
ethyl 3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 5115973
ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 40849661
(3R)-3-(1,3-dioxoisoindol-2-yl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 7332926
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
(2S)-2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 18640718
2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 19812261

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate?
The IUPAC name of ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate (CID 46253541) is ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate is CCOC(=O)CC(c1ccc(C)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate?
The InChIKey is AJLBGMDCNPJPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-3-25-18(22)12-17(14-10-8-13(2)9-11-14)21-19(23)15-6-4-5-7-16(15)20(21)24/h4-11,17H,3,12H2,1-2H3.
What are the key properties of ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate?
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate has a molecular weight of 337.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 46253541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).