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

C48H42N4O6 — CID 3452987

IUPAC2-(4-anilinophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C23c2ccccc2)ccc1O
InChIInChI=1S/C48H42N4O6/c1-29-13-17-34(18-14-29)50-52-45(55)40-28-38-36(39(25-15-30-16-26-41(53)42(27-30)58-2)48(40,47(52)57)31-9-5-3-6-10-31)23-24-37-43(38)46(56)51(44(37)54)35-21-19-33(20-22-35)49-32-11-7-4-8-12-32/h3-23,25-27,37-40,43,49-50,53H,24,28H2,1-2H3
InChIKeyGXNMNKAIOAEUFU-UHFFFAOYSA-N
MW770.89 g/mol
LogP8.19
Rot. Bonds9

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

2-(4-anilinophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3452987) has the molecular formula C48H42N4O6 and a molecular weight of 770.89 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2-(4-anilinophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3452987
Molecular FormulaC48H42N4O6
Molecular Weight770.89 g/mol
Exact Mass770.31
IUPAC Name2-(4-anilinophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C23c2ccccc2)ccc1O
InChIInChI=1S/C48H42N4O6/c1-29-13-17-34(18-14-29)50-52-45(55)40-28-38-36(39(25-15-30-16-26-41(53)42(27-30)58-2)48(40,47(52)57)31-9-5-3-6-10-31)23-24-37-43(38)46(56)51(44(37)54)35-21-19-33(20-22-35)49-32-11-7-4-8-12-32/h3-23,25-27,37-40,43,49-50,53H,24,28H2,1-2H3
InChIKeyGXNMNKAIOAEUFU-UHFFFAOYSA-N
XLogP8.19
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.89
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(4-anilinophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-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,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6650489
(3aS,6S,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653502
2-ethyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3616188
(3aS,6S,6aS,9aR,10aS,10bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653611
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6650527
2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4083136
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652693
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653051
6-(4-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4293575
2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5010011
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659381
2-(4-ethenylphenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4055488

Frequently Asked Questions

What is the IUPAC name of 2-(4-anilinophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2-(4-anilinophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3452987) is 2-(4-anilinophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-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 2-(4-anilinophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2-(4-anilinophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C23c2ccccc2)ccc1O.
What is the InChIKey of 2-(4-anilinophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is GXNMNKAIOAEUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N4O6/c1-29-13-17-34(18-14-29)50-52-45(55)40-28-38-36(39(25-15-30-16-26-41(53)42(27-30)58-2)48(40,47(52)57)31-9-5-3-6-10-31)23-24-37-43(38)46(56)51(44(37)54)35-21-19-33(20-22-35)49-32-11-7-4-8-12-32/h3-23,25-27,37-40,43,49-50,53H,24,28H2,1-2H3.
What are the key properties of 2-(4-anilinophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-(4-anilinophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 770.89 g/mol, XLogP of 8.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anilinophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3452987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).