4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile

C21H14N2O4 — CID 102435554

IUPAC4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile
SMILESN#Cc1ccc(Oc2ccc3c4c(cccc24)C(=O)N(CCO)C3=O)cc1
InChIInChI=1S/C21H14N2O4/c22-12-13-4-6-14(7-5-13)27-18-9-8-17-19-15(18)2-1-3-16(19)20(25)23(10-11-24)21(17)26/h1-9,24H,10-11H2
InChIKeyZYJBJFZSDAZFQG-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.09
Rot. Bonds4

About 4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile

4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile (PubChem CID 102435554) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile
PubChem CID102435554
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC Name4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile
SMILESN#Cc1ccc(Oc2ccc3c4c(cccc24)C(=O)N(CCO)C3=O)cc1
InChIInChI=1S/C21H14N2O4/c22-12-13-4-6-14(7-5-13)27-18-9-8-17-19-15(18)2-1-3-16(19)20(25)23(10-11-24)21(17)26/h1-9,24H,10-11H2
InChIKeyZYJBJFZSDAZFQG-UHFFFAOYSA-N
XLogP3.09
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile
CID 4558065
2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione
CID 102435555
2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione
CID 19577362
2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione
CID 102447581
2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate
CID 137492494
4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile
CID 102216269
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 163733267
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
CID 7670851
5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione
CID 3090033
5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde
CID 163210764
2-(2-methoxyethyl)-6-propan-2-yloxybenzo[de]isoquinoline-1,3-dione
CID 59769093

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile?
The IUPAC name of 4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile (CID 102435554) is 4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile.
What is the SMILES notation for 4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile?
The canonical SMILES for 4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile is N#Cc1ccc(Oc2ccc3c4c(cccc24)C(=O)N(CCO)C3=O)cc1.
What is the InChIKey of 4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile?
The InChIKey is ZYJBJFZSDAZFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4/c22-12-13-4-6-14(7-5-13)27-18-9-8-17-19-15(18)2-1-3-16(19)20(25)23(10-11-24)21(17)26/h1-9,24H,10-11H2.
What are the key properties of 4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile?
4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile has a molecular weight of 358.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile is sourced from PubChem (CID 102435554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).