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

C20H18N2O4 — CID 10337932

IUPAC3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanenitrile
SMILESCCOc1cc(C(CC#N)N2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C20H18N2O4/c1-3-26-18-12-13(8-9-17(18)25-2)16(10-11-21)22-19(23)14-6-4-5-7-15(14)20(22)24/h4-9,12,16H,3,10H2,1-2H3
InChIKeyRYIOVUIVRIACQM-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.34
Rot. Bonds6

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

3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanenitrile (PubChem CID 10337932) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanenitrile
PubChem CID10337932
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanenitrile
SMILESCCOc1cc(C(CC#N)N2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C20H18N2O4/c1-3-26-18-12-13(8-9-17(18)25-2)16(10-11-21)22-19(23)14-6-4-5-7-15(14)20(22)24/h4-9,12,16H,3,10H2,1-2H3
InChIKeyRYIOVUIVRIACQM-UHFFFAOYSA-N
XLogP3.34
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
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
1H-Isoindole-1,3(2H)-dione, 5,5'-oxybis[2-methyl-
CID 119652
5-(2-Methoxyphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 4988615
2-(1,3-Benzodioxol-5-ylmethyl)isoindole-1,3-dione
CID 714424
N-(2-(3,4-Dimethoxyphenyl)ethyl)phthalimide
CID 3996345
2-[2-(1,3-Dioxoisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde
CID 2991897
3-methoxy-2-(4-methoxybenzyl)-2,3-dihydro-1H-isoindol-1-one
CID 3653878
2-(4-acetylphenoxy)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 16317493
(4-methoxyphenyl)(7-methyl-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8(7H)-yl)methanone
CID 16405434
3-(3-Cyclopentyloxy-4-methoxyphenyl)-3-phthalimidopropanoic acid
CID 9801613
Methyl 3-phthalimido-3-(3-ethoxy-4-methoxyphenyl)propionate
CID 9821373
2-[1-(3-Ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methoxyisoindoline-1,3-dione
CID 9824184

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanenitrile?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanenitrile (CID 10337932) is 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanenitrile.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanenitrile?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanenitrile is CCOc1cc(C(CC#N)N2C(=O)c3ccccc3C2=O)ccc1OC.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanenitrile?
The InChIKey is RYIOVUIVRIACQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-3-26-18-12-13(8-9-17(18)25-2)16(10-11-21)22-19(23)14-6-4-5-7-15(14)20(22)24/h4-9,12,16H,3,10H2,1-2H3.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanenitrile?
3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanenitrile has a molecular weight of 350.37 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 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)propanenitrile is sourced from PubChem (CID 10337932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).