2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione

C19H17NO6 — CID 53354868

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(CCc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C19H17NO6/c1-23-14-6-4-12-16(17(14)24-2)19(22)20(18(12)21)8-7-11-3-5-13-15(9-11)26-10-25-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyMBOSEOQZDKMYNU-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.27
Rot. Bonds5

About 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione

2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione (PubChem CID 53354868) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione
PubChem CID53354868
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(CCc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C19H17NO6/c1-23-14-6-4-12-16(17(14)24-2)19(22)20(18(12)21)8-7-11-3-5-13-15(9-11)26-10-25-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyMBOSEOQZDKMYNU-UHFFFAOYSA-N
XLogP2.27
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6,7-dimethoxy-2-(2-phenylmethoxyethyl)isoindol-1-one
CID 10027228
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 5181338
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 6965557
2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26277146
(4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 94850927
6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
CID 125429610
3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 172914213
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
4-[2-(1,3-benzodioxol-5-yl)ethyl]-7,10-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
CID 95851930
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
5-[(3,4-dimethoxyphenyl)methylsulfinylmethyl]-1,3-benzodioxole
CID 10711770
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one
CID 90317230

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione (CID 53354868) is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione is COc1ccc2c(c1OC)C(=O)N(CCc1ccc3c(c1)OCO3)C2=O.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione?
The InChIKey is MBOSEOQZDKMYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-23-14-6-4-12-16(17(14)24-2)19(22)20(18(12)21)8-7-11-3-5-13-15(9-11)26-10-25-13/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione?
2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione has a molecular weight of 355.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione is sourced from PubChem (CID 53354868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).