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

C30H27ClFN3O7 — CID 4228949

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

8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 4228949) has the molecular formula C30H27ClFN3O7 and a molecular weight of 596.01 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: 8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
• PubChem CID: 4228949
• Molecular Formula: C30H27ClFN3O7
• Molecular Weight: 596.01 g/mol
• Exact Mass: 595.15
• IUPAC Name: 8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
• SMILES: CCOc1cc(C2C3=CCC4C(=O)N(C(N)=O)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)ccc1O
• InChI: InChI=1S/C30H27ClFN3O7/c1-3-42-22-10-13(4-9-21(22)36)24-15-6-7-16-23(27(39)35(25(16)37)29(33)41)17(15)12-18-26(38)34(28(40)30(18,24)2)14-5-8-20(32)19(31)11-14/h4-6,8-11,16-18,23-24,36H,3,7,12H2,1-2H3,(H2,33,41)
• InChIKey: MYGSDGDDHDWJRA-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 147.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.01
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (CID 4228949) is 8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.

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

The canonical SMILES for 8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is CCOc1cc(C2C3=CCC4C(=O)N(C(N)=O)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)ccc1O.

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

The InChIKey is MYGSDGDDHDWJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN3O7/c1-3-42-22-10-13(4-9-21(22)36)24-15-6-7-16-23(27(39)35(25(16)37)29(33)41)17(15)12-18-26(38)34(28(40)30(18,24)2)14-5-8-20(32)19(31)11-14/h4-6,8-11,16-18,23-24,36H,3,7,12H2,1-2H3,(H2,33,41).

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

8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 596.01 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 4228949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).