2-(4-acetylphenyl)-6-(3-ethoxy-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

C43H39N3O7 — CID 4061994

IUPAC2-(4-acetylphenyl)-6-(3-ethoxy-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
SMILESCCOc1cc(C2C3=CCC4C(=O)N(c5ccc(C(C)=O)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)ccc1O
InChIInChI=1S/C43H39N3O7/c1-4-53-36-22-27(14-21-35(36)48)38-31-19-20-32-37(41(51)45(39(32)49)30-17-12-26(13-18-30)25(3)47)33(31)23-34-40(50)46(44-29-15-10-24(2)11-16-29)42(52)43(34,38)28-8-6-5-7-9-28/h5-19,21-22,32-34,37-38,44,48H,4,20,23H2,1-3H3
InChIKeySEEZOMTXQZKQRX-UHFFFAOYSA-N
MW709.80 g/mol
LogP6.49
Rot. Bonds8

About 2-(4-acetylphenyl)-6-(3-ethoxy-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

2-(4-acetylphenyl)-6-(3-ethoxy-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 (PubChem CID 4061994) has the molecular formula C43H39N3O7 and a molecular weight of 709.80 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-6-(3-ethoxy-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.

Molecular Properties

Compound Name2-(4-acetylphenyl)-6-(3-ethoxy-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
PubChem CID4061994
Molecular FormulaC43H39N3O7
Molecular Weight709.80 g/mol
Exact Mass709.28
IUPAC Name2-(4-acetylphenyl)-6-(3-ethoxy-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
SMILESCCOc1cc(C2C3=CCC4C(=O)N(c5ccc(C(C)=O)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)ccc1O
InChIInChI=1S/C43H39N3O7/c1-4-53-36-22-27(14-21-35(36)48)38-31-19-20-32-37(41(51)45(39(32)49)30-17-12-26(13-18-30)25(3)47)33(31)23-34-40(50)46(44-29-15-10-24(2)11-16-29)42(52)43(34,38)28-8-6-5-7-9-28/h5-19,21-22,32-34,37-38,44,48H,4,20,23H2,1-3H3
InChIKeySEEZOMTXQZKQRX-UHFFFAOYSA-N
XLogP6.49
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.80
LogP ≤ 56.49
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-(4-acetylphenyl)-6-(3-ethoxy-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 with MolForge

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Related Compounds

2-(4-acetylphenyl)-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 5216041
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-4-hydroxyphenyl)-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 6652930
[3-[6-(3-ethoxy-4-hydroxyphenyl)-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]phenyl]boronic acid
CID 3611845
6-(3-ethoxy-4-hydroxyphenyl)-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 4158732
(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
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-4-hydroxyphenyl)-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 6652924
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652896
(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
(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
6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4199933
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653750

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-6-(3-ethoxy-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?
The IUPAC name of 2-(4-acetylphenyl)-6-(3-ethoxy-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 4061994) is 2-(4-acetylphenyl)-6-(3-ethoxy-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.
What is the SMILES notation for 2-(4-acetylphenyl)-6-(3-ethoxy-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?
The canonical SMILES for 2-(4-acetylphenyl)-6-(3-ethoxy-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 is CCOc1cc(C2C3=CCC4C(=O)N(c5ccc(C(C)=O)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)ccc1O.
What is the InChIKey of 2-(4-acetylphenyl)-6-(3-ethoxy-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?
The InChIKey is SEEZOMTXQZKQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N3O7/c1-4-53-36-22-27(14-21-35(36)48)38-31-19-20-32-37(41(51)45(39(32)49)30-17-12-26(13-18-30)25(3)47)33(31)23-34-40(50)46(44-29-15-10-24(2)11-16-29)42(52)43(34,38)28-8-6-5-7-9-28/h5-19,21-22,32-34,37-38,44,48H,4,20,23H2,1-3H3.
What are the key properties of 2-(4-acetylphenyl)-6-(3-ethoxy-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?
2-(4-acetylphenyl)-6-(3-ethoxy-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 has a molecular weight of 709.80 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-6-(3-ethoxy-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 is sourced from PubChem (CID 4061994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).