3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid

C35H25F3N2O10 — CID 4058904

About 3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid

3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid (PubChem CID 4058904) has the molecular formula C35H25F3N2O10 and a molecular weight of 690.58 g/mol. Its IUPAC name is 3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
• PubChem CID: 4058904
• Molecular Formula: C35H25F3N2O10
• Molecular Weight: 690.58 g/mol
• Exact Mass: 690.15
• IUPAC Name: 3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
• SMILES: O=C(O)c1cccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(C(=O)O)c6)C(=O)C5C4c4cc(OC(F)(F)F)ccc4O)C3C2=O)c1
• InChI: InChI=1S/C35H25F3N2O10/c36-35(37,38)50-19-7-10-25(41)23(13-19)26-20-8-9-21-27(31(44)39(29(21)42)17-5-1-3-15(11-17)33(46)47)22(20)14-24-28(26)32(45)40(30(24)43)18-6-2-4-16(12-18)34(48)49/h1-8,10-13,21-22,24,26-28,41H,9,14H2,(H,46,47)(H,48,49)
• InChIKey: CQDYXZLZSXCDKM-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 178.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.58
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid (CID 4058904) is 3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid.

What is the SMILES notation for 3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The canonical SMILES for 3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(C(=O)O)c6)C(=O)C5C4c4cc(OC(F)(F)F)ccc4O)C3C2=O)c1.

What is the InChIKey of 3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The InChIKey is CQDYXZLZSXCDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25F3N2O10/c36-35(37,38)50-19-7-10-25(41)23(13-19)26-20-8-9-21-27(31(44)39(29(21)42)17-5-1-3-15(11-17)33(46)47)22(20)14-24-28(26)32(45)40(30(24)43)18-6-2-4-16(12-18)34(48)49/h1-8,10-13,21-22,24,26-28,41H,9,14H2,(H,46,47)(H,48,49).

What are the key properties of 3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?

3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid has a molecular weight of 690.58 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 4058904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).