2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione

C21H17NO4 — CID 102435555

IUPAC2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione
SMILESCc1ccccc1Oc1ccc2c3c(cccc13)C(=O)N(CCO)C2=O
InChIInChI=1S/C21H17NO4/c1-13-5-2-3-8-17(13)26-18-10-9-16-19-14(18)6-4-7-15(19)20(24)22(11-12-23)21(16)25/h2-10,23H,11-12H2,1H3
InChIKeyDHKAXFMRLQDDPA-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.53
Rot. Bonds4

About 2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione

2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione (PubChem CID 102435555) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione
PubChem CID102435555
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione
SMILESCc1ccccc1Oc1ccc2c3c(cccc13)C(=O)N(CCO)C2=O
InChIInChI=1S/C21H17NO4/c1-13-5-2-3-8-17(13)26-18-10-9-16-19-14(18)6-4-7-15(19)20(24)22(11-12-23)21(16)25/h2-10,23H,11-12H2,1H3
InChIKeyDHKAXFMRLQDDPA-UHFFFAOYSA-N
XLogP3.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione
CID 19577362
4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile
CID 102435554
2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione
CID 102447581
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
2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate
CID 137492494
2-(2-methoxyethyl)-6-propan-2-yloxybenzo[de]isoquinoline-1,3-dione
CID 59769093
4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 102004284
8-[2-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 4303036
6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione
CID 2932134
5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde
CID 163210764
6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione
CID 132536505
6-amino-2-[2-(2-hydroxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
CID 90448631

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione (CID 102435555) is 2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione is Cc1ccccc1Oc1ccc2c3c(cccc13)C(=O)N(CCO)C2=O.
What is the InChIKey of 2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione?
The InChIKey is DHKAXFMRLQDDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-13-5-2-3-8-17(13)26-18-10-9-16-19-14(18)6-4-7-15(19)20(24)22(11-12-23)21(16)25/h2-10,23H,11-12H2,1H3.
What are the key properties of 2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione?
2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione has a molecular weight of 347.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102435555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).