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

C33H27NO7 — CID 4140148

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

3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (PubChem CID 4140148) has the molecular formula C33H27NO7 and a molecular weight of 549.58 g/mol. Its IUPAC name is 3-[6-(2-hydroxy-3-prop-2-enylphenyl)-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-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
• PubChem CID: 4140148
• Molecular Formula: C33H27NO7
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.18
• IUPAC Name: 3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
• SMILES: C=CCc1cccc(C2C3=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c1O
• InChI: InChI=1S/C33H27NO7/c1-3-6-17-7-5-10-21(30(17)37)26-20-11-12-22-27(23(20)15-24-25(35)13-16(2)29(36)28(24)26)32(39)34(31(22)38)19-9-4-8-18(14-19)33(40)41/h3-5,7-11,13-14,22-23,26-27,37H,1,6,12,15H2,2H3,(H,40,41)
• InChIKey: SJLQYNYVGIKAMB-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 129.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	4.45
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-(2-hydroxy-3-prop-2-enylphenyl)-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-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (CID 4140148) is 3-[6-(2-hydroxy-3-prop-2-enylphenyl)-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-(2-hydroxy-3-prop-2-enylphenyl)-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-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid is C=CCc1cccc(C2C3=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c1O.

What is the InChIKey of 3-[6-(2-hydroxy-3-prop-2-enylphenyl)-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 SJLQYNYVGIKAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO7/c1-3-6-17-7-5-10-21(30(17)37)26-20-11-12-22-27(23(20)15-24-25(35)13-16(2)29(36)28(24)26)32(39)34(31(22)38)19-9-4-8-18(14-19)33(40)41/h3-5,7-11,13-14,22-23,26-27,37H,1,6,12,15H2,2H3,(H,40,41).

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

3-[6-(2-hydroxy-3-prop-2-enylphenyl)-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 549.58 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-hydroxy-3-prop-2-enylphenyl)-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 4140148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).