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

C23H17BrCl2FNO4 — CID 4231362

IUPAC4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)C2(Cl)C1c1cc(Br)cc(OC)c1O
InChIInChI=1S/C23H17BrCl2FNO4/c1-3-12-8-9-22(25)20(30)28(15-6-4-14(27)5-7-15)21(31)23(22,26)18(12)16-10-13(24)11-17(32-2)19(16)29/h3-8,10-11,18,29H,1,9H2,2H3
InChIKeyMAXACOVDTMIPOD-UHFFFAOYSA-N
MW541.20 g/mol
LogP5.43
Rot. Bonds4

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

4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione (PubChem CID 4231362) has the molecular formula C23H17BrCl2FNO4 and a molecular weight of 541.20 g/mol. Its IUPAC name is 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione
PubChem CID4231362
Molecular FormulaC23H17BrCl2FNO4
Molecular Weight541.20 g/mol
Exact Mass538.97
IUPAC Name4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)C2(Cl)C1c1cc(Br)cc(OC)c1O
InChIInChI=1S/C23H17BrCl2FNO4/c1-3-12-8-9-22(25)20(30)28(15-6-4-14(27)5-7-15)21(31)23(22,26)18(12)16-10-13(24)11-17(32-2)19(16)29/h3-8,10-11,18,29H,1,9H2,2H3
InChIKeyMAXACOVDTMIPOD-UHFFFAOYSA-N
XLogP5.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.20
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637005
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethylphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637073
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6636989
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione
CID 6637033
6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5067777
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637041
methyl 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
CID 5223850
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-(4-ethylphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643476
3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione
CID 4120611
3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 4114064
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645915

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione (CID 4231362) is 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione is C=CC1=CCC2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)C2(Cl)C1c1cc(Br)cc(OC)c1O.
What is the InChIKey of 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione?
The InChIKey is MAXACOVDTMIPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrCl2FNO4/c1-3-12-8-9-22(25)20(30)28(15-6-4-14(27)5-7-15)21(31)23(22,26)18(12)16-10-13(24)11-17(32-2)19(16)29/h3-8,10-11,18,29H,1,9H2,2H3.
What are the key properties of 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione?
4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione has a molecular weight of 541.20 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 4231362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).