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

C24H20BrCl2NO4 — CID 4136197

IUPAC2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(CBr)C(=O)C2(Cl)C1c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C24H20BrCl2NO4/c1-2-16-10-11-23(26)21(30)28(14-25)22(31)24(23,27)20(16)18-9-8-17(12-19(18)29)32-13-15-6-4-3-5-7-15/h2-10,12,20,29H,1,11,13-14H2
InChIKeyGNOQKUOTHIHHLE-UHFFFAOYSA-N
MW537.24 g/mol
LogP5.25
Rot. Bonds6

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

2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione (PubChem CID 4136197) has the molecular formula C24H20BrCl2NO4 and a molecular weight of 537.24 g/mol. Its IUPAC name is 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
PubChem CID4136197
Molecular FormulaC24H20BrCl2NO4
Molecular Weight537.24 g/mol
Exact Mass535.00
IUPAC Name2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(CBr)C(=O)C2(Cl)C1c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C24H20BrCl2NO4/c1-2-16-10-11-23(26)21(30)28(14-25)22(31)24(23,27)20(16)18-9-8-17(12-19(18)29)32-13-15-6-4-3-5-7-15/h2-10,12,20,29H,1,11,13-14H2
InChIKeyGNOQKUOTHIHHLE-UHFFFAOYSA-N
XLogP5.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.24
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6636987
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637041
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione
CID 4081309
(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637019
3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione
CID 4532912
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 3316938
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644003
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 4126763
(3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637386
8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4174628
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6636989
2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3345912

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione (CID 4136197) is 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione is C=CC1=CCC2(Cl)C(=O)N(CBr)C(=O)C2(Cl)C1c1ccc(OCc2ccccc2)cc1O.
What is the InChIKey of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The InChIKey is GNOQKUOTHIHHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrCl2NO4/c1-2-16-10-11-23(26)21(30)28(14-25)22(31)24(23,27)20(16)18-9-8-17(12-19(18)29)32-13-15-6-4-3-5-7-15/h2-10,12,20,29H,1,11,13-14H2.
What are the key properties of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione has a molecular weight of 537.24 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 4136197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).