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

C33H28N2O8 — CID 159406757

IUPAC5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid
SMILESO=C(CN1C(=O)c2cccc3cccc(c23)C1=O)NC(Cc1ccc(O)cc1)C(=O)CC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=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)
InChIKeyLOBDKCHCDXLSPK-UHFFFAOYSA-N
MW580.59 g/mol
LogP3.48
Rot. Bonds11

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 Name5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid
PubChem CID159406757
Molecular FormulaC33H28N2O8
Molecular Weight580.59 g/mol
Exact Mass580.18
IUPAC Name5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid
SMILESO=C(CN1C(=O)c2cccc3cccc(c23)C1=O)NC(Cc1ccc(O)cc1)C(=O)CC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=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)
InChIKeyLOBDKCHCDXLSPK-UHFFFAOYSA-N
XLogP3.48
TPSA161.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).