[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C23H22N2O6 — CID 46804911

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H22N2O6/c1-2-5-20(27)24-16-10-8-15(9-11-16)19(26)14-31-21(28)12-13-25-22(29)17-6-3-4-7-18(17)23(25)30/h3-4,6-11H,2,5,12-14H2,1H3,(H,24,27)
InChIKeyNDYFBBLRQWNFSJ-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.84
Rot. Bonds9

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46804911) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46804911
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H22N2O6/c1-2-5-20(27)24-16-10-8-15(9-11-16)19(26)14-31-21(28)12-13-25-22(29)17-6-3-4-7-18(17)23(25)30/h3-4,6-11H,2,5,12-14H2,1H3,(H,24,27)
InChIKeyNDYFBBLRQWNFSJ-UHFFFAOYSA-N
XLogP2.84
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.84
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-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2114618
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46606388
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392382
pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169158
(2-naphthalen-2-yl-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 19132649
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644815
N-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]phenyl]hexanamide
CID 7960039
methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate
CID 55304763
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7432641
N-[4-[(2R)-butan-2-yl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 1300800
[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363316

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 46804911) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is CCCC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is NDYFBBLRQWNFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-2-5-20(27)24-16-10-8-15(9-11-16)19(26)14-31-21(28)12-13-25-22(29)17-6-3-4-7-18(17)23(25)30/h3-4,6-11H,2,5,12-14H2,1H3,(H,24,27).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 422.44 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46804911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).