5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-2-hydroxybenzaldehyde

C31H16N2O6 — CID 171392065

IUPAC5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-2-hydroxybenzaldehyde
SMILESO=Cc1cc(-c2ccc3c4c(cccc24)C(=O)N(N2C(=O)c4cccc5cccc(c45)C2=O)C3=O)ccc1O
InChIInChI=1S/C31H16N2O6/c34-15-18-14-17(10-13-25(18)35)19-11-12-24-27-20(19)6-3-9-23(27)30(38)33(31(24)39)32-28(36)21-7-1-4-16-5-2-8-22(26(16)21)29(32)37/h1-15,35H
InChIKeyZKDKMERXGHZHEX-UHFFFAOYSA-N
MW512.48 g/mol
LogP4.99
Rot. Bonds3

About 5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-2-hydroxybenzaldehyde

5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-2-hydroxybenzaldehyde (PubChem CID 171392065) has the molecular formula C31H16N2O6 and a molecular weight of 512.48 g/mol. Its IUPAC name is 5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-2-hydroxybenzaldehyde
PubChem CID171392065
Molecular FormulaC31H16N2O6
Molecular Weight512.48 g/mol
Exact Mass512.10
IUPAC Name5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-2-hydroxybenzaldehyde
SMILESO=Cc1cc(-c2ccc3c4c(cccc24)C(=O)N(N2C(=O)c4cccc5cccc(c45)C2=O)C3=O)ccc1O
InChIInChI=1S/C31H16N2O6/c34-15-18-14-17(10-13-25(18)35)19-11-12-24-27-20(19)6-3-9-23(27)30(38)33(31(24)39)32-28(36)21-7-1-4-16-5-2-8-22(26(16)21)29(32)37/h1-15,35H
InChIKeyZKDKMERXGHZHEX-UHFFFAOYSA-N
XLogP4.99
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-[8-(2-hydroxy-1H-isoquinolin-4-yl)naphthalen-1-yl]benzaldehyde
CID 90429884
2-hydroxy-5-[8-[(3E)-5-nitrosopenta-1,3-dien-3-yl]naphthalen-1-yl]benzaldehyde
CID 123634709
5-[8-[(E)-4-formyl-5-oxohex-2-en-2-yl]naphthalen-1-yl]-2-hydroxybenzaldehyde
CID 123975131
5-[8-(5-formyl-4-hydroxy-2-methylphenyl)naphthalen-1-yl]-2-hydroxy-4-methylbenzaldehyde
CID 139091874
5-(1-benzothiophen-3-yl)-2-hydroxybenzaldehyde
CID 59599865
2-(3-formyl-4-hydroxyphenyl)benzonitrile
CID 23005123
gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 174736073
5-(2,6-difluorophenyl)-2-hydroxybenzaldehyde
CID 53220383
5-(2,6-dichlorophenyl)-2-hydroxybenzaldehyde
CID 122358686
2-phenyl-6-(6-phenylnaphthalen-2-yl)benzo[de]isoquinoline-1,3-dione
CID 137492354
5-(3-acetylphenyl)-2-hydroxybenzaldehyde
CID 53220389
6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)naphthalen-1-yl]-2-phenylbenzo[de]isoquinoline-1,3-dione;6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)phenyl]-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 158544126

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-2-hydroxybenzaldehyde?
The IUPAC name of 5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-2-hydroxybenzaldehyde (CID 171392065) is 5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-2-hydroxybenzaldehyde?
The canonical SMILES for 5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-2-hydroxybenzaldehyde is O=Cc1cc(-c2ccc3c4c(cccc24)C(=O)N(N2C(=O)c4cccc5cccc(c45)C2=O)C3=O)ccc1O.
What is the InChIKey of 5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-2-hydroxybenzaldehyde?
The InChIKey is ZKDKMERXGHZHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16N2O6/c34-15-18-14-17(10-13-25(18)35)19-11-12-24-27-20(19)6-3-9-23(27)30(38)33(31(24)39)32-28(36)21-7-1-4-16-5-2-8-22(26(16)21)29(32)37/h1-15,35H.
What are the key properties of 5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-2-hydroxybenzaldehyde?
5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-2-hydroxybenzaldehyde has a molecular weight of 512.48 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 171392065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).