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

C19H14ClNO6 — CID 24557490

IUPAC(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OCc1cc(Cl)c2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14ClNO6/c1-10(21-17(22)12-4-2-3-5-13(12)18(21)23)19(24)25-8-11-6-14(20)16-15(7-11)26-9-27-16/h2-7,10H,8-9H2,1H3
InChIKeyBUHYXWNRSSIZEF-UHFFFAOYSA-N
MW387.78 g/mol
LogP2.80
Rot. Bonds4

About (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate

(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 24557490) has the molecular formula C19H14ClNO6 and a molecular weight of 387.78 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID24557490
Molecular FormulaC19H14ClNO6
Molecular Weight387.78 g/mol
Exact Mass387.05
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OCc1cc(Cl)c2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14ClNO6/c1-10(21-17(22)12-4-2-3-5-13(12)18(21)23)19(24)25-8-11-6-14(20)16-15(7-11)26-9-27-16/h2-7,10H,8-9H2,1H3
InChIKeyBUHYXWNRSSIZEF-UHFFFAOYSA-N
XLogP2.80
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534022
(4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926839
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597823
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603256
1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2999838
(3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 9095643
(2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid
CID 104875465
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8820232
(4-fluorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3559613
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate
CID 18267753
(7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 28554247
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926434

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 24557490) is (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate is CC(C(=O)OCc1cc(Cl)c2c(c1)OCO2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is BUHYXWNRSSIZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO6/c1-10(21-17(22)12-4-2-3-5-13(12)18(21)23)19(24)25-8-11-6-14(20)16-15(7-11)26-9-27-16/h2-7,10H,8-9H2,1H3.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 387.78 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 24557490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).