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

C42H34Cl2N4O8 — CID 4053525

About 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4053525) has the molecular formula C42H34Cl2N4O8 and a molecular weight of 793.66 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4053525
• Molecular Formula: C42H34Cl2N4O8
• Molecular Weight: 793.66 g/mol
• Exact Mass: 792.18
• IUPAC Name: 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=CCc1cccc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C32c2ccc(OC)cc2)c1O
• InChI: InChI=1S/C42H34Cl2N4O8/c1-3-5-22-6-4-7-30(37(22)49)36-28-17-18-29-35(40(52)46(38(29)50)25-11-13-26(14-12-25)48(54)55)31(28)21-32-39(51)47(45-34-19-10-24(43)20-33(34)44)41(53)42(32,36)23-8-15-27(56-2)16-9-23/h3-4,6-17,19-20,29,31-32,35-36,45,49H,1,5,18,21H2,2H3
• InChIKey: LHEWTKSLUPYCPR-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 159.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.66
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4053525) is 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-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([N+](=O)[O-])cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C32c2ccc(OC)cc2)c1O.

What is the InChIKey of 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is LHEWTKSLUPYCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34Cl2N4O8/c1-3-5-22-6-4-7-30(37(22)49)36-28-17-18-29-35(40(52)46(38(29)50)25-11-13-26(14-12-25)48(54)55)31(28)21-32-39(51)47(45-34-19-10-24(43)20-33(34)44)41(53)42(32,36)23-8-15-27(56-2)16-9-23/h3-4,6-17,19-20,29,31-32,35-36,45,49H,1,5,18,21H2,2H3.

What are the key properties of 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 793.66 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4053525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).