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

C49H41N3O6 — CID 4155898

IUPAC2-(4-benzoylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-6a-phenyl-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(=O)c6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)c1O
InChIInChI=1S/C49H41N3O6/c1-3-11-30-14-10-17-38(44(30)54)42-36-26-27-37-41(47(57)51(45(37)55)35-24-20-32(21-25-35)43(53)31-12-6-4-7-13-31)39(36)28-40-46(56)52(50-34-22-18-29(2)19-23-34)48(58)49(40,42)33-15-8-5-9-16-33/h3-10,12-26,37,39-42,50,54H,1,11,27-28H2,2H3
InChIKeyRYIKXWRYRMOVOW-UHFFFAOYSA-N
MW767.88 g/mol
LogP7.85
Rot. Bonds9

About 2-(4-benzoylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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-benzoylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 4155898) has the molecular formula C49H41N3O6 and a molecular weight of 767.88 g/mol. Its IUPAC name is 2-(4-benzoylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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-benzoylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4155898
Molecular FormulaC49H41N3O6
Molecular Weight767.88 g/mol
Exact Mass767.30
IUPAC Name2-(4-benzoylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-6a-phenyl-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(=O)c6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)c1O
InChIInChI=1S/C49H41N3O6/c1-3-11-30-14-10-17-38(44(30)54)42-36-26-27-37-41(47(57)51(45(37)55)35-24-20-32(21-25-35)43(53)31-12-6-4-7-13-31)39(36)28-40-46(56)52(50-34-22-18-29(2)19-23-34)48(58)49(40,42)33-15-8-5-9-16-33/h3-10,12-26,37,39-42,50,54H,1,11,27-28H2,2H3
InChIKeyRYIKXWRYRMOVOW-UHFFFAOYSA-N
XLogP7.85
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.88
LogP ≤ 57.85
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 2-(4-benzoylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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

6-(2-hydroxy-3-prop-2-enylphenyl)-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 4193006
2-(4-benzoylphenyl)-6-(2-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 4100376
2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4647599
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(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 6651167
3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 3614298
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-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 6652687
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653978
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(2-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 6651919
2-(4-ethylphenyl)-6-(2-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 4641490
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(3-fluoro-4-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 6652535
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-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 6651379
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6651334

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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-benzoylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4155898) is 2-(4-benzoylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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-benzoylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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-benzoylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-6a-phenyl-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(=O)c6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)c1O.
What is the InChIKey of 2-(4-benzoylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 RYIKXWRYRMOVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41N3O6/c1-3-11-30-14-10-17-38(44(30)54)42-36-26-27-37-41(47(57)51(45(37)55)35-24-20-32(21-25-35)43(53)31-12-6-4-7-13-31)39(36)28-40-46(56)52(50-34-22-18-29(2)19-23-34)48(58)49(40,42)33-15-8-5-9-16-33/h3-10,12-26,37,39-42,50,54H,1,11,27-28H2,2H3.
What are the key properties of 2-(4-benzoylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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-benzoylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 767.88 g/mol, XLogP of 7.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 4155898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).