6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C40H32BrCl2N3O7 — CID 3346316

IUPAC6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5ccccc5)C(=O)C42)C3c2cc(Br)c(O)c(OC)c2)cc1
InChIInChI=1S/C40H32BrCl2N3O7/c1-52-24-11-8-21(9-12-24)40-28(37(49)46(39(40)51)44-31-15-10-22(42)18-30(31)43)19-27-25(34(40)20-16-29(41)35(47)32(17-20)53-2)13-14-26-33(27)38(50)45(36(26)48)23-6-4-3-5-7-23/h3-13,15-18,26-28,33-34,44,47H,14,19H2,1-2H3
InChIKeyGYIMARDHRUUBJR-UHFFFAOYSA-N
MW817.52 g/mol
LogP7.67
Rot. Bonds7

About 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3346316) has the molecular formula C40H32BrCl2N3O7 and a molecular weight of 817.52 g/mol. Its IUPAC name is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3346316
Molecular FormulaC40H32BrCl2N3O7
Molecular Weight817.52 g/mol
Exact Mass815.08
IUPAC Name6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5ccccc5)C(=O)C42)C3c2cc(Br)c(O)c(OC)c2)cc1
InChIInChI=1S/C40H32BrCl2N3O7/c1-52-24-11-8-21(9-12-24)40-28(37(49)46(39(40)51)44-31-15-10-22(42)18-30(31)43)19-27-25(34(40)20-16-29(41)35(47)32(17-20)53-2)13-14-26-33(27)38(50)45(36(26)48)23-6-4-3-5-7-23/h3-13,15-18,26-28,33-34,44,47H,14,19H2,1-2H3
InChIKeyGYIMARDHRUUBJR-UHFFFAOYSA-N
XLogP7.67
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.52
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655246
2-(4-bromophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5212062
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-5-methoxyphenyl)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654495
6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4197173
8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4062378
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6655173
4-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 5085722
3-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 3404185
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654859
2-(4-chlorophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4195147
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654783
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3569511

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3346316) is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5ccccc5)C(=O)C42)C3c2cc(Br)c(O)c(OC)c2)cc1.
What is the InChIKey of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is GYIMARDHRUUBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32BrCl2N3O7/c1-52-24-11-8-21(9-12-24)40-28(37(49)46(39(40)51)44-31-15-10-22(42)18-30(31)43)19-27-25(34(40)20-16-29(41)35(47)32(17-20)53-2)13-14-26-33(27)38(50)45(36(26)48)23-6-4-3-5-7-23/h3-13,15-18,26-28,33-34,44,47H,14,19H2,1-2H3.
What are the key properties of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 817.52 g/mol, XLogP of 7.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3346316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).