3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoic acid

C20H19NO6 — CID 12017108

IUPAC3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
SMILESCCOc1cc(C(CC(=O)O)N2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C20H19NO6/c1-3-27-17-10-12(8-9-16(17)26-2)15(11-18(22)23)21-19(24)13-6-4-5-7-14(13)20(21)25/h4-10,15H,3,11H2,1-2H3,(H,22,23)
InChIKeyIRYSEMPQXFLMBJ-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.91
Rot. Bonds7

About 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoic acid

3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoic acid (PubChem CID 12017108) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
PubChem CID12017108
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
SMILESCCOc1cc(C(CC(=O)O)N2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C20H19NO6/c1-3-27-17-10-12(8-9-16(17)26-2)15(11-18(22)23)21-19(24)13-6-4-5-7-14(13)20(21)25/h4-10,15H,3,11H2,1-2H3,(H,22,23)
InChIKeyIRYSEMPQXFLMBJ-UHFFFAOYSA-N
XLogP2.91
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Cdc-801
CID 9844338
2-(2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl)-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid
CID 448384
5-(2-Methoxyphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 4988615
3-(4-methoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766023
2-(1,3-Benzodioxol-5-ylmethyl)isoindole-1,3-dione
CID 714424
N-(2-(3,4-Dimethoxyphenyl)ethyl)phthalimide
CID 3996345
Falipamil
CID 71222
(1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid
CID 146048118
1-Dibutylcarbamoylmethyl-4-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10673644
2-ethoxyphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 734115
2-[3-Hydroxy-1-(4-methoxyphenyl)propyl]-1-isoindolinone
CID 3775723
methyl {[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}(4-hydroxy-3-methoxyphenyl)acetate
CID 4681384

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoic acid (CID 12017108) is 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoic acid is CCOc1cc(C(CC(=O)O)N2C(=O)c3ccccc3C2=O)ccc1OC.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoic acid?
The InChIKey is IRYSEMPQXFLMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-3-27-17-10-12(8-9-16(17)26-2)15(11-18(22)23)21-19(24)13-6-4-5-7-14(13)20(21)25/h4-10,15H,3,11H2,1-2H3,(H,22,23).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoic acid?
3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoic acid has a molecular weight of 369.37 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 12017108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).