2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione

C19H18BrCl2NO5 — CID 4126763

IUPAC2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(CBr)C(=O)C2(Cl)C1c1c(OC)cc(O)cc1OC
InChIInChI=1S/C19H18BrCl2NO5/c1-4-10-5-6-18(21)16(25)23(9-20)17(26)19(18,22)15(10)14-12(27-2)7-11(24)8-13(14)28-3/h4-5,7-8,15,24H,1,6,9H2,2-3H3
InChIKeyFNORRGLULJTJBW-UHFFFAOYSA-N
MW491.17 g/mol
LogP3.69
Rot. Bonds5

About 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione

2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione (PubChem CID 4126763) has the molecular formula C19H18BrCl2NO5 and a molecular weight of 491.17 g/mol. Its IUPAC name is 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
PubChem CID4126763
Molecular FormulaC19H18BrCl2NO5
Molecular Weight491.17 g/mol
Exact Mass488.97
IUPAC Name2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(CBr)C(=O)C2(Cl)C1c1c(OC)cc(O)cc1OC
InChIInChI=1S/C19H18BrCl2NO5/c1-4-10-5-6-18(21)16(25)23(9-20)17(26)19(18,22)15(10)14-12(27-2)7-11(24)8-13(14)28-3/h4-5,7-8,15,24H,1,6,9H2,2-3H3
InChIKeyFNORRGLULJTJBW-UHFFFAOYSA-N
XLogP3.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.17
LogP ≤ 53.69
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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Related Compounds

(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione
CID 6637084
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 3316938
(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637019
(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6636987
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione
CID 3307685
(3aS,4S,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,7-dihydroisoindole-1,3-dione
CID 6637111
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-4,7-dihydroisoindole-1,3-dione
CID 4081309
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 4136197
3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione
CID 4532912
4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 4231362
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637089
(4aS,5R,8aR)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4a,8a-tetrachloro-6-ethenyl-5,8-dihydronaphthalene-1,4-dione
CID 6637734

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione (CID 4126763) is 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione is C=CC1=CCC2(Cl)C(=O)N(CBr)C(=O)C2(Cl)C1c1c(OC)cc(O)cc1OC.
What is the InChIKey of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The InChIKey is FNORRGLULJTJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrCl2NO5/c1-4-10-5-6-18(21)16(25)23(9-20)17(26)19(18,22)15(10)14-12(27-2)7-11(24)8-13(14)28-3/h4-5,7-8,15,24H,1,6,9H2,2-3H3.
What are the key properties of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione has a molecular weight of 491.17 g/mol, XLogP of 3.69, 5 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-(4-hydroxy-2,6-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 4126763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).