[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C23H22N2O7 — CID 16510707

IUPAC[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OC(C)C(=O)Nc3cc(OC)cc(OC)c3)cc2C1=O
InChIInChI=1S/C23H22N2O7/c1-5-8-25-21(27)18-7-6-14(9-19(18)22(25)28)23(29)32-13(2)20(26)24-15-10-16(30-3)12-17(11-15)31-4/h5-7,9-13H,1,8H2,2-4H3,(H,24,26)
InChIKeyDXUIMEIOIXVQOU-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.67
Rot. Bonds8

About [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 16510707) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID16510707
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Name[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OC(C)C(=O)Nc3cc(OC)cc(OC)c3)cc2C1=O
InChIInChI=1S/C23H22N2O7/c1-5-8-25-21(27)18-7-6-14(9-19(18)22(25)28)23(29)32-13(2)20(26)24-15-10-16(30-3)12-17(11-15)31-4/h5-7,9-13H,1,8H2,2-4H3,(H,24,26)
InChIKeyDXUIMEIOIXVQOU-UHFFFAOYSA-N
XLogP2.67
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(1-anilino-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510690
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359853
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2625688
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359835
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 41178976
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8601006
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
CID 4051388
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 11914495
(1-morpholin-4-yl-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510691
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 43014853
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510628
(4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16548295

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 16510707) is [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OC(C)C(=O)Nc3cc(OC)cc(OC)c3)cc2C1=O.
What is the InChIKey of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is DXUIMEIOIXVQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-5-8-25-21(27)18-7-6-14(9-19(18)22(25)28)23(29)32-13(2)20(26)24-15-10-16(30-3)12-17(11-15)31-4/h5-7,9-13H,1,8H2,2-4H3,(H,24,26).
What are the key properties of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 438.44 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 16510707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).