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

C41H34Cl3N3O7 — CID 4277685

IUPAC2-(3-chloro-4-methylphenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-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(c5ccc(C)c(Cl)c5)C(=O)C42)C3c2ccc(OC)c(O)c2)cc1
InChIInChI=1S/C41H34Cl3N3O7/c1-20-4-9-24(18-30(20)43)46-37(49)27-13-12-26-28(35(27)39(46)51)19-29-38(50)47(45-32-14-8-23(42)17-31(32)44)40(52)41(29,22-6-10-25(53-2)11-7-22)36(26)21-5-15-34(54-3)33(48)16-21/h4-12,14-18,27-29,35-36,45,48H,13,19H2,1-3H3
InChIKeyAAUYGEALNFKWKH-UHFFFAOYSA-N
MW787.10 g/mol
LogP7.87
Rot. Bonds7

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

2-(3-chloro-4-methylphenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4277685) has the molecular formula C41H34Cl3N3O7 and a molecular weight of 787.10 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4277685
Molecular FormulaC41H34Cl3N3O7
Molecular Weight787.10 g/mol
Exact Mass785.15
IUPAC Name2-(3-chloro-4-methylphenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-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(c5ccc(C)c(Cl)c5)C(=O)C42)C3c2ccc(OC)c(O)c2)cc1
InChIInChI=1S/C41H34Cl3N3O7/c1-20-4-9-24(18-30(20)43)46-37(49)27-13-12-26-28(35(27)39(46)51)19-29-38(50)47(45-32-14-8-23(42)17-31(32)44)40(52)41(29,22-6-10-25(53-2)11-7-22)36(26)21-5-15-34(54-3)33(48)16-21/h4-12,14-18,27-29,35-36,45,48H,13,19H2,1-3H3
InChIKeyAAUYGEALNFKWKH-UHFFFAOYSA-N
XLogP7.87
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.10
LogP ≤ 57.87
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 2-(3-chloro-4-methylphenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-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

8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4522591
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
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
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2,6-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 6655135
2-benzyl-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5046869
methyl 8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 4131533
2-(4-acetylphenyl)-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 4319019
4-[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]-2-hydroxybenzoic acid
CID 5006848
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655003
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655118
(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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4277685) is 2-(3-chloro-4-methylphenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-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(c5ccc(C)c(Cl)c5)C(=O)C42)C3c2ccc(OC)c(O)c2)cc1.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is AAUYGEALNFKWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34Cl3N3O7/c1-20-4-9-24(18-30(20)43)46-37(49)27-13-12-26-28(35(27)39(46)51)19-29-38(50)47(45-32-14-8-23(42)17-31(32)44)40(52)41(29,22-6-10-25(53-2)11-7-22)36(26)21-5-15-34(54-3)33(48)16-21/h4-12,14-18,27-29,35-36,45,48H,13,19H2,1-3H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-(3-chloro-4-methylphenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 787.10 g/mol, XLogP of 7.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4277685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).