[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

C23H22N2O6 — CID 30392382

IUPAC[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)c3ccc(C)cc3C2=O)cc1
InChIInChI=1S/C23H22N2O6/c1-3-20(27)24-16-7-5-15(6-8-16)19(26)13-31-21(28)10-11-25-22(29)17-9-4-14(2)12-18(17)23(25)30/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,27)
InChIKeyCQWGBPIYTPTMQH-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.76
Rot. Bonds8

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 30392382) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID30392382
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)c3ccc(C)cc3C2=O)cc1
InChIInChI=1S/C23H22N2O6/c1-3-20(27)24-16-7-5-15(6-8-16)19(26)13-31-21(28)10-11-25-22(29)17-9-4-14(2)12-18(17)23(25)30/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,27)
InChIKeyCQWGBPIYTPTMQH-UHFFFAOYSA-N
XLogP2.76
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.76
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-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46804911
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644815
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30391713
4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoylamino]-N-propylbenzamide
CID 55894451
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2114618
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 30394539
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46606388
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30792260
[2-(butan-2-ylamino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816784
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 30394501

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 30392382) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is CCC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)c3ccc(C)cc3C2=O)cc1.
What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is CQWGBPIYTPTMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-3-20(27)24-16-7-5-15(6-8-16)19(26)13-31-21(28)10-11-25-22(29)17-9-4-14(2)12-18(17)23(25)30/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,27).
What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 422.44 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 30392382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).