(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate

C20H17NO5 — CID 19170750

IUPAC(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCC(=O)c1ccc(OC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H17NO5/c1-3-17(22)13-8-10-14(11-9-13)26-20(25)12(2)21-18(23)15-6-4-5-7-16(15)19(21)24/h4-12H,3H2,1-2H3
InChIKeyNSHWBYSTFPABLB-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.87
Rot. Bonds5

About (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate

(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 19170750) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID19170750
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCC(=O)c1ccc(OC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H17NO5/c1-3-17(22)13-8-10-14(11-9-13)26-20(25)12(2)21-18(23)15-6-4-5-7-16(15)19(21)24/h4-12H,3H2,1-2H3
InChIKeyNSHWBYSTFPABLB-UHFFFAOYSA-N
XLogP2.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 2789121
[4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8923013
(4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3421526
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926289
(4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 9138528
1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2999838
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 23827826
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2788098
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1311205
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136

Frequently Asked Questions

What is the IUPAC name of (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 19170750) is (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate is CCC(=O)c1ccc(OC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is NSHWBYSTFPABLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-3-17(22)13-8-10-14(11-9-13)26-20(25)12(2)21-18(23)15-6-4-5-7-16(15)19(21)24/h4-12H,3H2,1-2H3.
What are the key properties of (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 351.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 19170750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).