1-(2,4-dimethylphenoxy)benzo[h]isoquinoline

C21H17NO — CID 153460940

IUPAC1-(2,4-dimethylphenoxy)benzo[h]isoquinoline
SMILESCc1ccc(Oc2nccc3ccc4ccccc4c23)c(C)c1
InChIInChI=1S/C21H17NO/c1-14-7-10-19(15(2)13-14)23-21-20-17(11-12-22-21)9-8-16-5-3-4-6-18(16)20/h3-13H,1-2H3
InChIKeyYQYJPNNFJMJRFA-UHFFFAOYSA-N
MW299.37 g/mol
LogP5.80
Rot. Bonds2

About 1-(2,4-dimethylphenoxy)benzo[h]isoquinoline

1-(2,4-dimethylphenoxy)benzo[h]isoquinoline (PubChem CID 153460940) has the molecular formula C21H17NO and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(2,4-dimethylphenoxy)benzo[h]isoquinoline.

Molecular Properties

Compound Name1-(2,4-dimethylphenoxy)benzo[h]isoquinoline
PubChem CID153460940
Molecular FormulaC21H17NO
Molecular Weight299.37 g/mol
Exact Mass299.13
IUPAC Name1-(2,4-dimethylphenoxy)benzo[h]isoquinoline
SMILESCc1ccc(Oc2nccc3ccc4ccccc4c23)c(C)c1
InChIInChI=1S/C21H17NO/c1-14-7-10-19(15(2)13-14)23-21-20-17(11-12-22-21)9-8-16-5-3-4-6-18(16)20/h3-13H,1-2H3
InChIKeyYQYJPNNFJMJRFA-UHFFFAOYSA-N
XLogP5.80
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.37
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-(2,4-dimethylphenoxy)benzo[h]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenoxy)benzo[h]isoquinoline?
The IUPAC name of 1-(2,4-dimethylphenoxy)benzo[h]isoquinoline (CID 153460940) is 1-(2,4-dimethylphenoxy)benzo[h]isoquinoline.
What is the SMILES notation for 1-(2,4-dimethylphenoxy)benzo[h]isoquinoline?
The canonical SMILES for 1-(2,4-dimethylphenoxy)benzo[h]isoquinoline is Cc1ccc(Oc2nccc3ccc4ccccc4c23)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenoxy)benzo[h]isoquinoline?
The InChIKey is YQYJPNNFJMJRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO/c1-14-7-10-19(15(2)13-14)23-21-20-17(11-12-22-21)9-8-16-5-3-4-6-18(16)20/h3-13H,1-2H3.
What are the key properties of 1-(2,4-dimethylphenoxy)benzo[h]isoquinoline?
1-(2,4-dimethylphenoxy)benzo[h]isoquinoline has a molecular weight of 299.37 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenoxy)benzo[h]isoquinoline is sourced from PubChem (CID 153460940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).