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

C18H16BrCl2NO4 — CID 3316938

IUPAC2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(CBr)C(=O)C2(Cl)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C18H16BrCl2NO4/c1-3-10-6-7-17(20)15(24)22(9-19)16(25)18(17,21)14(10)11-4-5-13(26-2)12(23)8-11/h3-6,8,14,23H,1,7,9H2,2H3
InChIKeyXTHINAFSRYMUSA-UHFFFAOYSA-N
MW461.14 g/mol
LogP3.68
Rot. Bonds4

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

2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione (PubChem CID 3316938) has the molecular formula C18H16BrCl2NO4 and a molecular weight of 461.14 g/mol. Its IUPAC name is 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
PubChem CID3316938
Molecular FormulaC18H16BrCl2NO4
Molecular Weight461.14 g/mol
Exact Mass458.96
IUPAC Name2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(CBr)C(=O)C2(Cl)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C18H16BrCl2NO4/c1-3-10-6-7-17(20)15(24)22(9-19)16(25)18(17,21)14(10)11-4-5-13(26-2)12(23)8-11/h3-6,8,14,23H,1,7,9H2,2H3
InChIKeyXTHINAFSRYMUSA-UHFFFAOYSA-N
XLogP3.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.14
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione (CID 3316938) is 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione is C=CC1=CCC2(Cl)C(=O)N(CBr)C(=O)C2(Cl)C1c1ccc(OC)c(O)c1.
What is the InChIKey of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The InChIKey is XTHINAFSRYMUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrCl2NO4/c1-3-10-6-7-17(20)15(24)22(9-19)16(25)18(17,21)14(10)11-4-5-13(26-2)12(23)8-11/h3-6,8,14,23H,1,7,9H2,2H3.
What are the key properties of 2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione has a molecular weight of 461.14 g/mol, XLogP of 3.68, 4 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-(3-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 3316938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).