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

C43H38ClN3O5 — CID 4647599

IUPAC2-(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
SMILESC=CCc1cccc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)c1O
InChIInChI=1S/C43H38ClN3O5/c1-4-9-26-10-8-13-32(38(26)48)37-30-20-21-31-36(41(51)46(39(31)49)29-19-16-25(3)35(44)22-29)33(30)23-34-40(50)47(45-28-17-14-24(2)15-18-28)42(52)43(34,37)27-11-6-5-7-12-27/h4-8,10-20,22,31,33-34,36-37,45,48H,1,9,21,23H2,2-3H3
InChIKeyWRZUFEIBIKPUMZ-UHFFFAOYSA-N
MW712.25 g/mol
LogP7.58
Rot. Bonds7

About 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

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 (PubChem CID 4647599) has the molecular formula C43H38ClN3O5 and a molecular weight of 712.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID4647599
Molecular FormulaC43H38ClN3O5
Molecular Weight712.25 g/mol
Exact Mass711.25
IUPAC Name2-(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
SMILESC=CCc1cccc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)c1O
InChIInChI=1S/C43H38ClN3O5/c1-4-9-26-10-8-13-32(38(26)48)37-30-20-21-31-36(41(51)46(39(31)49)29-19-16-25(3)35(44)22-29)33(30)23-34-40(50)47(45-28-17-14-24(2)15-18-28)42(52)43(34,37)27-11-6-5-7-12-27/h4-8,10-20,22,31,33-34,36-37,45,48H,1,9,21,23H2,2-3H3
InChIKeyWRZUFEIBIKPUMZ-UHFFFAOYSA-N
XLogP7.58
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.25
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-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
(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-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 6652601
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-2-(3-chloro-4-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 6651613
2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4676695
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,6S,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653437
(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-3-prop-2-enylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649067
(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
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-chloro-4-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 6653209
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
2-(4-bromophenyl)-6-(2-chloro-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 4148766

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCc1cccc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)c1O.
What is the InChIKey of 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?
The InChIKey is WRZUFEIBIKPUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38ClN3O5/c1-4-9-26-10-8-13-32(38(26)48)37-30-20-21-31-36(41(51)46(39(31)49)29-19-16-25(3)35(44)22-29)33(30)23-34-40(50)47(45-28-17-14-24(2)15-18-28)42(52)43(34,37)27-11-6-5-7-12-27/h4-8,10-20,22,31,33-34,36-37,45,48H,1,9,21,23H2,2-3H3.
What are the key properties of 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?
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 has a molecular weight of 712.25 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4647599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).