[3-(4-acetamido-1,3-dioxoisoindol-2-yl)phenyl] acetate

C18H14N2O5 — CID 830813

IUPAC[3-(4-acetamido-1,3-dioxoisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Nc1cccc2c1C(=O)N(c1cccc(OC(C)=O)c1)C2=O
InChIInChI=1S/C18H14N2O5/c1-10(21)19-15-8-4-7-14-16(15)18(24)20(17(14)23)12-5-3-6-13(9-12)25-11(2)22/h3-9H,1-2H3,(H,19,21)
InChIKeyNMWBZPSYNQNMAR-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.37
Rot. Bonds3

About [3-(4-acetamido-1,3-dioxoisoindol-2-yl)phenyl] acetate

[3-(4-acetamido-1,3-dioxoisoindol-2-yl)phenyl] acetate (PubChem CID 830813) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is [3-(4-acetamido-1,3-dioxoisoindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(4-acetamido-1,3-dioxoisoindol-2-yl)phenyl] acetate
PubChem CID830813
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name[3-(4-acetamido-1,3-dioxoisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Nc1cccc2c1C(=O)N(c1cccc(OC(C)=O)c1)C2=O
InChIInChI=1S/C18H14N2O5/c1-10(21)19-15-8-4-7-14-16(15)18(24)20(17(14)23)12-5-3-6-13(9-12)25-11(2)22/h3-9H,1-2H3,(H,19,21)
InChIKeyNMWBZPSYNQNMAR-UHFFFAOYSA-N
XLogP2.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
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

N-(3-Benzyloxyphenyl)phthalimide
CID 3361967
N-[3-(1,3-dioxoisoindol-5-yl)oxyphenyl]acetamide
CID 893435
2-(3-Acetoxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 787228
2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 1349589
6-(Benzyloxy)indoline-2,3-dione
CID 39082892
3-(1,3-Dioxo-2-isoindolyl)propanoic acid [4-[(4-methylanilino)-oxomethyl]phenyl] ester
CID 1193364
N-(3-methoxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1305474
3-(5-{[4-(acetyloxy)benzoyl]amino}-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 1318257
3-{5-[3-(acetylamino)phenoxy]-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl}propanoic acid
CID 2233919
N-(1,3-dioxoisoindolin-5-yl)-4-ethoxybenzamide
CID 3647978
2-(3-(Benzyloxy)-5-methylphenyl)isoindoline-1,3-dione
CID 44409835
[2-(3-Methoxyphenyl)-1,3-dioxoisoindol-5-yl] 3-(4-aminophenyl)propanoate
CID 49798846

Frequently Asked Questions

What is the IUPAC name of [3-(4-acetamido-1,3-dioxoisoindol-2-yl)phenyl] acetate?
The IUPAC name of [3-(4-acetamido-1,3-dioxoisoindol-2-yl)phenyl] acetate (CID 830813) is [3-(4-acetamido-1,3-dioxoisoindol-2-yl)phenyl] acetate.
What is the SMILES notation for [3-(4-acetamido-1,3-dioxoisoindol-2-yl)phenyl] acetate?
The canonical SMILES for [3-(4-acetamido-1,3-dioxoisoindol-2-yl)phenyl] acetate is CC(=O)Nc1cccc2c1C(=O)N(c1cccc(OC(C)=O)c1)C2=O.
What is the InChIKey of [3-(4-acetamido-1,3-dioxoisoindol-2-yl)phenyl] acetate?
The InChIKey is NMWBZPSYNQNMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-10(21)19-15-8-4-7-14-16(15)18(24)20(17(14)23)12-5-3-6-13(9-12)25-11(2)22/h3-9H,1-2H3,(H,19,21).
What are the key properties of [3-(4-acetamido-1,3-dioxoisoindol-2-yl)phenyl] acetate?
[3-(4-acetamido-1,3-dioxoisoindol-2-yl)phenyl] acetate has a molecular weight of 338.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-acetamido-1,3-dioxoisoindol-2-yl)phenyl] acetate is sourced from PubChem (CID 830813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).