2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione

C21H20BrCl2NO5 — CID 3307685

IUPAC2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(CBr)C(=O)C2(Cl)C1C=Cc1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C21H20BrCl2NO5/c1-4-13-7-8-20(23)18(27)25(11-22)19(28)21(20,24)14(13)6-5-12-9-15(29-2)17(26)16(10-12)30-3/h4-7,9-10,14,26H,1,8,11H2,2-3H3
InChIKeyQAHOTNWZEOXLKK-UHFFFAOYSA-N
MW517.20 g/mol
LogP4.23
Rot. Bonds6

About 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione

2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione (PubChem CID 3307685) has the molecular formula C21H20BrCl2NO5 and a molecular weight of 517.20 g/mol. Its IUPAC name is 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione
PubChem CID3307685
Molecular FormulaC21H20BrCl2NO5
Molecular Weight517.20 g/mol
Exact Mass514.99
IUPAC Name2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(CBr)C(=O)C2(Cl)C1C=Cc1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C21H20BrCl2NO5/c1-4-13-7-8-20(23)18(27)25(11-22)19(28)21(20,24)14(13)6-5-12-9-15(29-2)17(26)16(10-12)30-3/h4-7,9-10,14,26H,1,8,11H2,2-3H3
InChIKeyQAHOTNWZEOXLKK-UHFFFAOYSA-N
XLogP4.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.20
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione (CID 3307685) is 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione is C=CC1=CCC2(Cl)C(=O)N(CBr)C(=O)C2(Cl)C1C=Cc1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione?
The InChIKey is QAHOTNWZEOXLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrCl2NO5/c1-4-13-7-8-20(23)18(27)25(11-22)19(28)21(20,24)14(13)6-5-12-9-15(29-2)17(26)16(10-12)30-3/h4-7,9-10,14,26H,1,8,11H2,2-3H3.
What are the key properties of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione?
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione has a molecular weight of 517.20 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 3307685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).