[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C26H22N2O6 — CID 42922369

IUPAC[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOc1ccc(NC(=O)C(OC(=O)CCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1
InChIInChI=1S/C26H22N2O6/c1-33-19-13-11-18(12-14-19)27-24(30)23(17-7-3-2-4-8-17)34-22(29)15-16-28-25(31)20-9-5-6-10-21(20)26(28)32/h2-14,23H,15-16H2,1H3,(H,27,30)
InChIKeyUEFPDCHHOWQBBY-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.60
Rot. Bonds8

About [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 42922369) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID42922369
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOc1ccc(NC(=O)C(OC(=O)CCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1
InChIInChI=1S/C26H22N2O6/c1-33-19-13-11-18(12-14-19)27-24(30)23(17-7-3-2-4-8-17)34-22(29)15-16-28-25(31)20-9-5-6-10-21(20)26(28)32/h2-14,23H,15-16H2,1H3,(H,27,30)
InChIKeyUEFPDCHHOWQBBY-UHFFFAOYSA-N
XLogP3.60
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 45354130
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 22109874
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308337
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-methylphenyl)acetate
CID 46645502
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4249582
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)acetate
CID 8011333
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 55497072
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenyl)acetate
CID 118256663
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 19259064
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 55449104
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] butanoate
CID 7796632
3-(1,3-dioxoisoindol-2-yl)propyl N-(4-methoxyphenyl)carbamate
CID 4192304

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 42922369) is [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is COc1ccc(NC(=O)C(OC(=O)CCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is UEFPDCHHOWQBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-33-19-13-11-18(12-14-19)27-24(30)23(17-7-3-2-4-8-17)34-22(29)15-16-28-25(31)20-9-5-6-10-21(20)26(28)32/h2-14,23H,15-16H2,1H3,(H,27,30).
What are the key properties of [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 458.47 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 42922369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).