methyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate

C37H33Cl2N3O9 — CID 3563213

IUPACmethyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
SMILESCCOc1cc(C2C3=CCC4C(=O)N(C(=O)OC)C(=O)C4C3CC3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C32c2ccc(OC)cc2)ccc1O
InChIInChI=1S/C37H33Cl2N3O9/c1-4-51-29-15-18(5-14-28(29)43)31-22-11-12-23-30(34(46)41(32(23)44)36(48)50-3)24(22)17-25-33(45)42(40-27-13-8-20(38)16-26(27)39)35(47)37(25,31)19-6-9-21(49-2)10-7-19/h5-11,13-16,23-25,30-31,40,43H,4,12,17H2,1-3H3
InChIKeyYDERZTDXBNUKRH-UHFFFAOYSA-N
MW734.59 g/mol
LogP5.86
Rot. Bonds7

About methyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate

methyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate (PubChem CID 3563213) has the molecular formula C37H33Cl2N3O9 and a molecular weight of 734.59 g/mol. Its IUPAC name is methyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
PubChem CID3563213
Molecular FormulaC37H33Cl2N3O9
Molecular Weight734.59 g/mol
Exact Mass733.16
IUPAC Namemethyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
SMILESCCOc1cc(C2C3=CCC4C(=O)N(C(=O)OC)C(=O)C4C3CC3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C32c2ccc(OC)cc2)ccc1O
InChIInChI=1S/C37H33Cl2N3O9/c1-4-51-29-15-18(5-14-28(29)43)31-22-11-12-23-30(34(46)41(32(23)44)36(48)50-3)24(22)17-25-33(45)42(40-27-13-8-20(38)16-26(27)39)35(47)37(25,31)19-6-9-21(49-2)10-7-19/h5-11,13-16,23-25,30-31,40,43H,4,12,17H2,1-3H3
InChIKeyYDERZTDXBNUKRH-UHFFFAOYSA-N
XLogP5.86
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.59
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate with MolForge

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Related Compounds

methyl 8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 4131533
8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4650607
methyl (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6654461
methyl (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6655525
methyl 8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 5015755
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655077
methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6654347
methyl 8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 3465551
methyl 8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 4576213
2-(4-bromophenyl)-8-(2,4-dichloroanilino)-6-(4-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 5212062
6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4577528
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654452

Frequently Asked Questions

What is the IUPAC name of methyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?
The IUPAC name of methyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate (CID 3563213) is methyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate.
What is the SMILES notation for methyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?
The canonical SMILES for methyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate is CCOc1cc(C2C3=CCC4C(=O)N(C(=O)OC)C(=O)C4C3CC3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C32c2ccc(OC)cc2)ccc1O.
What is the InChIKey of methyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?
The InChIKey is YDERZTDXBNUKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33Cl2N3O9/c1-4-51-29-15-18(5-14-28(29)43)31-22-11-12-23-30(34(46)41(32(23)44)36(48)50-3)24(22)17-25-33(45)42(40-27-13-8-20(38)16-26(27)39)35(47)37(25,31)19-6-9-21(49-2)10-7-19/h5-11,13-16,23-25,30-31,40,43H,4,12,17H2,1-3H3.
What are the key properties of methyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?
methyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate has a molecular weight of 734.59 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate is sourced from PubChem (CID 3563213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).