ethyl 3-[(2,4-dimethoxyphenyl)methylimino]-4-(1,3-dioxoisoindol-2-yl)butanoate

C23H24N2O6 — CID 88937173

IUPACethyl 3-[(2,4-dimethoxyphenyl)methylimino]-4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCCOC(=O)C/C(CN1C(=O)c2ccccc2C1=O)=N\Cc1ccc(OC)cc1OC
InChIInChI=1S/C23H24N2O6/c1-4-31-21(26)11-16(24-13-15-9-10-17(29-2)12-20(15)30-3)14-25-22(27)18-7-5-6-8-19(18)23(25)28/h5-10,12H,4,11,13-14H2,1-3H3/b24-16+
InChIKeyZBPPKOXODVVLBA-LFVJCYFKSA-N
MW424.45 g/mol
LogP2.89
Rot. Bonds9

About ethyl 3-[(2,4-dimethoxyphenyl)methylimino]-4-(1,3-dioxoisoindol-2-yl)butanoate

ethyl 3-[(2,4-dimethoxyphenyl)methylimino]-4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 88937173) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is ethyl 3-[(2,4-dimethoxyphenyl)methylimino]-4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-[(2,4-dimethoxyphenyl)methylimino]-4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID88937173
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Nameethyl 3-[(2,4-dimethoxyphenyl)methylimino]-4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCCOC(=O)C/C(CN1C(=O)c2ccccc2C1=O)=N\Cc1ccc(OC)cc1OC
InChIInChI=1S/C23H24N2O6/c1-4-31-21(26)11-16(24-13-15-9-10-17(29-2)12-20(15)30-3)14-25-22(27)18-7-5-6-8-19(18)23(25)28/h5-10,12H,4,11,13-14H2,1-3H3/b24-16+
InChIKeyZBPPKOXODVVLBA-LFVJCYFKSA-N
XLogP2.89
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
CID 45156317
ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 58317531
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
CID 10924265
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118393729
2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride
CID 155435073
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 9017569
4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate
CID 16523429
[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 31459467
ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate
CID 594911
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 46613597
2-[(2,4-dimethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111022345
ethyl 2-[2-(2,5-dimethoxyphenyl)ethylamino]acetate
CID 115257468

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-dimethoxyphenyl)methylimino]-4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of ethyl 3-[(2,4-dimethoxyphenyl)methylimino]-4-(1,3-dioxoisoindol-2-yl)butanoate (CID 88937173) is ethyl 3-[(2,4-dimethoxyphenyl)methylimino]-4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for ethyl 3-[(2,4-dimethoxyphenyl)methylimino]-4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for ethyl 3-[(2,4-dimethoxyphenyl)methylimino]-4-(1,3-dioxoisoindol-2-yl)butanoate is CCOC(=O)C/C(CN1C(=O)c2ccccc2C1=O)=N\Cc1ccc(OC)cc1OC.
What is the InChIKey of ethyl 3-[(2,4-dimethoxyphenyl)methylimino]-4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is ZBPPKOXODVVLBA-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-4-31-21(26)11-16(24-13-15-9-10-17(29-2)12-20(15)30-3)14-25-22(27)18-7-5-6-8-19(18)23(25)28/h5-10,12H,4,11,13-14H2,1-3H3/b24-16+.
What are the key properties of ethyl 3-[(2,4-dimethoxyphenyl)methylimino]-4-(1,3-dioxoisoindol-2-yl)butanoate?
ethyl 3-[(2,4-dimethoxyphenyl)methylimino]-4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 424.45 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-dimethoxyphenyl)methylimino]-4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 88937173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).