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

C34H26ClFN2O7 — CID 5086586

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

methyl 8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate (PubChem CID 5086586) has the molecular formula C34H26ClFN2O7 and a molecular weight of 629.04 g/mol. Its IUPAC name is methyl 8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
• PubChem CID: 5086586
• Molecular Formula: C34H26ClFN2O7
• Molecular Weight: 629.04 g/mol
• Exact Mass: 628.14
• IUPAC Name: methyl 8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
• SMILES: COC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccc(O)c(F)c3)C2C1=O
• InChI: InChI=1S/C34H26ClFN2O7/c1-45-33(44)38-29(40)22-12-11-21-23(27(22)31(38)42)16-24-30(41)37(20-9-5-8-19(35)15-20)32(43)34(24,18-6-3-2-4-7-18)28(21)17-10-13-26(39)25(36)14-17/h2-11,13-15,22-24,27-28,39H,12,16H2,1H3
• InChIKey: ORORHMBZRPKXKK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 121.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.04
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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 methyl 8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?

The IUPAC name of methyl 8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate (CID 5086586) is methyl 8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate.

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

The canonical SMILES for methyl 8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate is COC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccc(O)c(F)c3)C2C1=O.

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

The InChIKey is ORORHMBZRPKXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26ClFN2O7/c1-45-33(44)38-29(40)22-12-11-21-23(27(22)31(38)42)16-24-30(41)37(20-9-5-8-19(35)15-20)32(43)34(24,18-6-3-2-4-7-18)28(21)17-10-13-26(39)25(36)14-17/h2-11,13-15,22-24,27-28,39H,12,16H2,1H3.

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

methyl 8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate has a molecular weight of 629.04 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate is sourced from PubChem (CID 5086586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).