6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide

C24H23Cl2N3O7 — CID 4681963

About 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide

6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 4681963) has the molecular formula C24H23Cl2N3O7 and a molecular weight of 536.37 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
• PubChem CID: 4681963
• Molecular Formula: C24H23Cl2N3O7
• Molecular Weight: 536.37 g/mol
• Exact Mass: 535.09
• IUPAC Name: 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
• SMILES: CCOc1cc(C2C3=CCC4C(=O)N(C(N)=O)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)ccc1O
• InChI: InChI=1S/C24H23Cl2N3O7/c1-3-36-15-8-10(4-7-14(15)30)17-11-5-6-12-16(19(32)29(18(12)31)22(27)35)13(11)9-23(25)20(33)28(2)21(34)24(17,23)26/h4-5,7-8,12-13,16-17,30H,3,6,9H2,1-2H3,(H2,27,35)
• InChIKey: NLRPVXMNKPHDKL-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 147.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.37
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

The IUPAC name of 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (CID 4681963) is 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.

What is the SMILES notation for 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

The canonical SMILES for 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is CCOc1cc(C2C3=CCC4C(=O)N(C(N)=O)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)ccc1O.

What is the InChIKey of 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

The InChIKey is NLRPVXMNKPHDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O7/c1-3-36-15-8-10(4-7-14(15)30)17-11-5-6-12-16(19(32)29(18(12)31)22(27)35)13(11)9-23(25)20(33)28(2)21(34)24(17,23)26/h4-5,7-8,12-13,16-17,30H,3,6,9H2,1-2H3,(H2,27,35).

What are the key properties of 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 536.37 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 4681963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).