8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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

C41H35Cl2N3O6S — CID 3372131

IUPAC8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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
SMILESC=CCc1cccc(C2C3=CCC4C(=O)N(Cc5cccs5)C(=O)C4C3CC3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C32c2ccc(OC)cc2)c1O
InChIInChI=1S/C41H35Cl2N3O6S/c1-3-6-22-7-4-9-29(36(22)47)35-27-15-16-28-34(39(50)45(37(28)48)21-26-8-5-18-53-26)30(27)20-31-38(49)46(44-33-17-12-24(42)19-32(33)43)40(51)41(31,35)23-10-13-25(52-2)14-11-23/h3-5,7-15,17-19,28,30-31,34-35,44,47H,1,6,16,20-21H2,2H3
InChIKeyTWFWLCJZSHSRML-UHFFFAOYSA-N
MW768.72 g/mol
LogP7.68
Rot. Bonds9

About 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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

8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 (PubChem CID 3372131) has the molecular formula C41H35Cl2N3O6S and a molecular weight of 768.72 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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.

Molecular Properties

Compound Name8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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
PubChem CID3372131
Molecular FormulaC41H35Cl2N3O6S
Molecular Weight768.72 g/mol
Exact Mass767.16
IUPAC Name8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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
SMILESC=CCc1cccc(C2C3=CCC4C(=O)N(Cc5cccs5)C(=O)C4C3CC3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C32c2ccc(OC)cc2)c1O
InChIInChI=1S/C41H35Cl2N3O6S/c1-3-6-22-7-4-9-29(36(22)47)35-27-15-16-28-34(39(50)45(37(28)48)21-26-8-5-18-53-26)30(27)20-31-38(49)46(44-33-17-12-24(42)19-32(33)43)40(51)41(31,35)23-10-13-25(52-2)14-11-23/h3-5,7-15,17-19,28,30-31,34-35,44,47H,1,6,16,20-21H2,2H3
InChIKeyTWFWLCJZSHSRML-UHFFFAOYSA-N
XLogP7.68
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.72
LogP ≤ 57.68
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 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 with MolForge

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Related Compounds

8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-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 5164436
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-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 6654342
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-6-methoxyphenyl)-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 6654722
8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-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 5128802
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
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654649
8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3600974
8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5060693
2-(1-benzylpiperidin-4-yl)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4228431
8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 4053525
8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3680623
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654566

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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?
The IUPAC name of 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 3372131) is 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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.
What is the SMILES notation for 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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?
The canonical SMILES for 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 is C=CCc1cccc(C2C3=CCC4C(=O)N(Cc5cccs5)C(=O)C4C3CC3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C32c2ccc(OC)cc2)c1O.
What is the InChIKey of 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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?
The InChIKey is TWFWLCJZSHSRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35Cl2N3O6S/c1-3-6-22-7-4-9-29(36(22)47)35-27-15-16-28-34(39(50)45(37(28)48)21-26-8-5-18-53-26)30(27)20-31-38(49)46(44-33-17-12-24(42)19-32(33)43)40(51)41(31,35)23-10-13-25(52-2)14-11-23/h3-5,7-15,17-19,28,30-31,34-35,44,47H,1,6,16,20-21H2,2H3.
What are the key properties of 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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?
8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 has a molecular weight of 768.72 g/mol, XLogP of 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 is sourced from PubChem (CID 3372131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).