5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid

C33H28N2O8 — CID 159406757

About 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid

5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid (PubChem CID 159406757) has the molecular formula C33H28N2O8 and a molecular weight of 580.59 g/mol. Its IUPAC name is 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid.

Molecular Properties

• Compound Name: 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid
• PubChem CID: 159406757
• Molecular Formula: C33H28N2O8
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.18
• IUPAC Name: 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid
• SMILES: O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)NC(Cc1ccc(O)cc1)C(=O)CC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C33H28N2O8/c36-23-11-7-19(8-12-23)15-22(33(42)43)17-28(38)27(16-20-9-13-24(37)14-10-20)34-29(39)18-35-31(40)25-5-1-3-21-4-2-6-26(30(21)25)32(35)41/h1-14,22,27,36-37H,15-18H2,(H,34,39)(H,42,43)
• InChIKey: LOBDKCHCDXLSPK-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 161.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid?

The IUPAC name of 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid (CID 159406757) is 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid.

What is the SMILES notation for 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid?

The canonical SMILES for 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid is O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)NC(Cc1ccc(O)cc1)C(=O)CC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid?

The InChIKey is LOBDKCHCDXLSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O8/c36-23-11-7-19(8-12-23)15-22(33(42)43)17-28(38)27(16-20-9-13-24(37)14-10-20)34-29(39)18-35-31(40)25-5-1-3-21-4-2-6-26(30(21)25)32(35)41/h1-14,22,27,36-37H,15-18H2,(H,34,39)(H,42,43).

What are the key properties of 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid?

5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid has a molecular weight of 580.59 g/mol, XLogP of 3.48, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid is sourced from PubChem (CID 159406757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).