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

C44H37Cl2N3O6 — CID 3600974

IUPAC8-(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
SMILESC=CCc1cccc(C2C3=CCC4C(=O)N(c5ccc(C=C)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C32c2ccc(OC)cc2)c1O
InChIInChI=1S/C44H37Cl2N3O6/c1-4-7-25-8-6-9-32(39(25)50)38-30-19-20-31-37(42(53)48(40(31)51)28-15-10-24(5-2)11-16-28)33(30)23-34-41(52)49(47-36-21-14-27(45)22-35(36)46)43(54)44(34,38)26-12-17-29(55-3)18-13-26/h4-6,8-19,21-22,31,33-34,37-38,47,50H,1-2,7,20,23H2,3H3
InChIKeySGVKGKDOBQIOPP-UHFFFAOYSA-N
MW774.70 g/mol
LogP8.27
Rot. Bonds9

About 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

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 (PubChem CID 3600974) has the molecular formula C44H37Cl2N3O6 and a molecular weight of 774.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID3600974
Molecular FormulaC44H37Cl2N3O6
Molecular Weight774.70 g/mol
Exact Mass773.21
IUPAC Name8-(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
SMILESC=CCc1cccc(C2C3=CCC4C(=O)N(c5ccc(C=C)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C32c2ccc(OC)cc2)c1O
InChIInChI=1S/C44H37Cl2N3O6/c1-4-7-25-8-6-9-32(39(25)50)38-30-19-20-31-37(42(53)48(40(31)51)28-15-10-24(5-2)11-16-28)33(30)23-34-41(52)49(47-36-21-14-27(45)22-35(36)46)43(54)44(34,38)26-12-17-29(55-3)18-13-26/h4-6,8-19,21-22,31,33-34,37-38,47,50H,1-2,7,20,23H2,3H3
InChIKeySGVKGKDOBQIOPP-UHFFFAOYSA-N
XLogP8.27
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.70
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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)-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
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
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654573
8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4195014
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)-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)-6-(5-bromo-2-hydroxyphenyl)-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 6654421
8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-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 3385334
8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3536874
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
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(3-ethoxy-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654320

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCc1cccc(C2C3=CCC4C(=O)N(c5ccc(C=C)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C32c2ccc(OC)cc2)c1O.
What is the InChIKey of 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?
The InChIKey is SGVKGKDOBQIOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37Cl2N3O6/c1-4-7-25-8-6-9-32(39(25)50)38-30-19-20-31-37(42(53)48(40(31)51)28-15-10-24(5-2)11-16-28)33(30)23-34-41(52)49(47-36-21-14-27(45)22-35(36)46)43(54)44(34,38)26-12-17-29(55-3)18-13-26/h4-6,8-19,21-22,31,33-34,37-38,47,50H,1-2,7,20,23H2,3H3.
What are the key properties of 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?
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 has a molecular weight of 774.70 g/mol, XLogP of 8.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3600974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).