3-[6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid

C34H25NO7 — CID 5218855

About 3-[6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid

3-[6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (PubChem CID 5218855) has the molecular formula C34H25NO7 and a molecular weight of 559.57 g/mol. Its IUPAC name is 3-[6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
• PubChem CID: 5218855
• Molecular Formula: C34H25NO7
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.16
• IUPAC Name: 3-[6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
• SMILES: CC1=CC(=O)C2=C(C1=O)C(c1ccc3ccccc3c1O)C1=CCC3C(=O)N(c4cccc(C(=O)O)c4)C(=O)C3C1C2
• InChI: InChI=1S/C34H25NO7/c1-16-13-26(36)25-15-24-21(27(29(25)30(16)37)22-10-9-17-5-2-3-8-20(17)31(22)38)11-12-23-28(24)33(40)35(32(23)39)19-7-4-6-18(14-19)34(41)42/h2-11,13-14,23-24,27-28,38H,12,15H2,1H3,(H,41,42)
• InChIKey: IBAXYUHPCDCUEG-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 129.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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-[6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 3-[6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (CID 5218855) is 3-[6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid.

What is the SMILES notation for 3-[6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?

The canonical SMILES for 3-[6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid is CC1=CC(=O)C2=C(C1=O)C(c1ccc3ccccc3c1O)C1=CCC3C(=O)N(c4cccc(C(=O)O)c4)C(=O)C3C1C2.

What is the InChIKey of 3-[6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?

The InChIKey is IBAXYUHPCDCUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25NO7/c1-16-13-26(36)25-15-24-21(27(29(25)30(16)37)22-10-9-17-5-2-3-8-20(17)31(22)38)11-12-23-28(24)33(40)35(32(23)39)19-7-4-6-18(14-19)34(41)42/h2-11,13-14,23-24,27-28,38H,12,15H2,1H3,(H,41,42).

What are the key properties of 3-[6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?

3-[6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid has a molecular weight of 559.57 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 5218855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).