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

C30H25Cl2FN2O8 — CID 4603980

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

methyl 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (PubChem CID 4603980) has the molecular formula C30H25Cl2FN2O8 and a molecular weight of 631.44 g/mol. Its IUPAC name is methyl 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
• PubChem CID: 4603980
• Molecular Formula: C30H25Cl2FN2O8
• Molecular Weight: 631.44 g/mol
• Exact Mass: 630.10
• IUPAC Name: methyl 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
• SMILES: CCOc1cccc(C2C3=CCC4C(=O)N(C(=O)OC)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)c1O
• InChI: InChI=1S/C30H25Cl2FN2O8/c1-3-43-20-6-4-5-18(23(20)36)22-16-11-12-17-21(25(38)35(24(17)37)28(41)42-2)19(16)13-29(31)26(39)34(27(40)30(22,29)32)15-9-7-14(33)8-10-15/h4-11,17,19,21-22,36H,3,12-13H2,1-2H3
• InChIKey: BCYGNMRIWHEUAA-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 130.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.44
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of methyl 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (CID 4603980) is methyl 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate.

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

The canonical SMILES for methyl 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate is CCOc1cccc(C2C3=CCC4C(=O)N(C(=O)OC)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)c1O.

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

The InChIKey is BCYGNMRIWHEUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2FN2O8/c1-3-43-20-6-4-5-18(23(20)36)22-16-11-12-17-21(25(38)35(24(17)37)28(41)42-2)19(16)13-29(31)26(39)34(27(40)30(22,29)32)15-9-7-14(33)8-10-15/h4-11,17,19,21-22,36H,3,12-13H2,1-2H3.

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

methyl 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate has a molecular weight of 631.44 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate is sourced from PubChem (CID 4603980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).