2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione

C36H32Br2N2O8 — CID 162236502

IUPAC2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione
SMILESCOc1cc(Br)c(CCN2C(=O)c3ccccc3C2=O)cc1OC.COc1cc(Br)c(CCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/2C18H16BrNO4/c2*1-23-15-9-11(14(19)10-16(15)24-2)7-8-20-17(21)12-5-3-4-6-13(12)18(20)22/h2*3-6,9-10H,7-8H2,1-2H3
InChIKeyZWDAENQAKBTXQX-UHFFFAOYSA-N
MW780.47 g/mol
LogP6.61
Rot. Bonds10

About 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione

2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione (PubChem CID 162236502) has the molecular formula C36H32Br2N2O8 and a molecular weight of 780.47 g/mol. Its IUPAC name is 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione
PubChem CID162236502
Molecular FormulaC36H32Br2N2O8
Molecular Weight780.47 g/mol
Exact Mass778.05
IUPAC Name2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione
SMILESCOc1cc(Br)c(CCN2C(=O)c3ccccc3C2=O)cc1OC.COc1cc(Br)c(CCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/2C18H16BrNO4/c2*1-23-15-9-11(14(19)10-16(15)24-2)7-8-20-17(21)12-5-3-4-6-13(12)18(20)22/h2*3-6,9-10H,7-8H2,1-2H3
InChIKeyZWDAENQAKBTXQX-UHFFFAOYSA-N
XLogP6.61
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.47
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione 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

2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione
CID 58245694
1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione
CID 160888133
2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione
CID 155920686
3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1H-imidazol-2-one
CID 19603657
2-[2-(6,7-dimethoxy-1H-indol-3-yl)ethyl]isoindole-1,3-dione
CID 102299709
2-[2-[1-(3-methoxypropyl)-2-oxo-3-pyridinyl]ethyl]isoindole-1,3-dione
CID 164570831
2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione
CID 11249404
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 3542675
2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione
CID 9234059
(5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155862
2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 47061601
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione
CID 9284883

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione (CID 162236502) is 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione is COc1cc(Br)c(CCN2C(=O)c3ccccc3C2=O)cc1OC.COc1cc(Br)c(CCN2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione?
The InChIKey is ZWDAENQAKBTXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16BrNO4/c2*1-23-15-9-11(14(19)10-16(15)24-2)7-8-20-17(21)12-5-3-4-6-13(12)18(20)22/h2*3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione?
2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione has a molecular weight of 780.47 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 162236502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).