3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid

C32H24Cl2N2O7 — CID 4575381

About 3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid

3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid (PubChem CID 4575381) has the molecular formula C32H24Cl2N2O7 and a molecular weight of 619.46 g/mol. Its IUPAC name is 3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
• PubChem CID: 4575381
• Molecular Formula: C32H24Cl2N2O7
• Molecular Weight: 619.46 g/mol
• Exact Mass: 618.10
• IUPAC Name: 3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
• SMILES: CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C43)C(c3ccc4ccccc4c3O)C2(Cl)C1=O
• InChI: InChI=1S/C32H24Cl2N2O7/c1-35-29(42)31(33)14-22-19(24(32(31,34)30(35)43)21-10-9-15-5-2-3-8-18(15)25(21)37)11-12-20-23(22)27(39)36(26(20)38)17-7-4-6-16(13-17)28(40)41/h2-11,13,20,22-24,37H,12,14H2,1H3,(H,40,41)
• InChIKey: YCWFXAYKJKFWRA-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 132.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.46
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid (CID 4575381) is 3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid.

What is the SMILES notation for 3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The canonical SMILES for 3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C43)C(c3ccc4ccccc4c3O)C2(Cl)C1=O.

What is the InChIKey of 3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The InChIKey is YCWFXAYKJKFWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2N2O7/c1-35-29(42)31(33)14-22-19(24(32(31,34)30(35)43)21-10-9-15-5-2-3-8-18(15)25(21)37)11-12-20-23(22)27(39)36(26(20)38)17-7-4-6-16(13-17)28(40)41/h2-11,13,20,22-24,37H,12,14H2,1H3,(H,40,41).

What are the key properties of 3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?

3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid has a molecular weight of 619.46 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 4575381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).