1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate

C18H13NO6 — CID 2999838

IUPAC1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)Oc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13NO6/c1-10(19-16(20)12-4-2-3-5-13(12)17(19)21)18(22)25-11-6-7-14-15(8-11)24-9-23-14/h2-8,10H,9H2,1H3
InChIKeyYXZGFOVPQXTMMF-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.01
Rot. Bonds3

About 1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate

1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2999838) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2999838
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)Oc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13NO6/c1-10(19-16(20)12-4-2-3-5-13(12)17(19)21)18(22)25-11-6-7-14-15(8-11)24-9-23-14/h2-8,10H,9H2,1H3
InChIKeyYXZGFOVPQXTMMF-UHFFFAOYSA-N
XLogP2.01
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2401440
1,3-benzodioxol-5-yl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2401441
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926434
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597823
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447
1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534022
(4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3421526
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108540330
(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19170750
[4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8923013
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 24557490
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46788945

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 2999838) is 1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate is CC(C(=O)Oc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is YXZGFOVPQXTMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c1-10(19-16(20)12-4-2-3-5-13(12)17(19)21)18(22)25-11-6-7-14-15(8-11)24-9-23-14/h2-8,10H,9H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate?
1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 339.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2999838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).