[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C27H22N2O6 — CID 41178976

IUPAC[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)O[C@H](C(=O)Nc3cccc(OC)c3)c3ccccc3)cc2C1=O
InChIInChI=1S/C27H22N2O6/c1-3-14-29-25(31)21-13-12-18(15-22(21)26(29)32)27(33)35-23(17-8-5-4-6-9-17)24(30)28-19-10-7-11-20(16-19)34-2/h3-13,15-16,23H,1,14H2,2H3,(H,28,30)/t23-/m0/s1
InChIKeyXXVWXVKULKQCLR-QHCPKHFHSA-N
MW470.48 g/mol
LogP4.01
Rot. Bonds8

About [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 41178976) has the molecular formula C27H22N2O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID41178976
Molecular FormulaC27H22N2O6
Molecular Weight470.48 g/mol
Exact Mass470.15
IUPAC Name[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)O[C@H](C(=O)Nc3cccc(OC)c3)c3ccccc3)cc2C1=O
InChIInChI=1S/C27H22N2O6/c1-3-14-29-25(31)21-13-12-18(15-22(21)26(29)32)27(33)35-23(17-8-5-4-6-9-17)24(30)28-19-10-7-11-20(16-19)34-2/h3-13,15-16,23H,1,14H2,2H3,(H,28,30)/t23-/m0/s1
InChIKeyXXVWXVKULKQCLR-QHCPKHFHSA-N
XLogP4.01
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 42983758
(1-anilino-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510690
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510707
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 42901130
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-hydroxybenzoate
CID 2624663
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359835
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2625688
1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide
CID 9226822
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359853
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738520

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 41178976) is [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)O[C@H](C(=O)Nc3cccc(OC)c3)c3ccccc3)cc2C1=O.
What is the InChIKey of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is XXVWXVKULKQCLR-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H22N2O6/c1-3-14-29-25(31)21-13-12-18(15-22(21)26(29)32)27(33)35-23(17-8-5-4-6-9-17)24(30)28-19-10-7-11-20(16-19)34-2/h3-13,15-16,23H,1,14H2,2H3,(H,28,30)/t23-/m0/s1.
What are the key properties of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 470.48 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 41178976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).