4-(2,4-dimethylphenoxy)benzo[f]isoquinoline

C21H17NO — CID 153460765

IUPAC4-(2,4-dimethylphenoxy)benzo[f]isoquinoline
SMILESCc1ccc(Oc2nccc3c2ccc2ccccc23)c(C)c1
InChIInChI=1S/C21H17NO/c1-14-7-10-20(15(2)13-14)23-21-19-9-8-16-5-3-4-6-17(16)18(19)11-12-22-21/h3-13H,1-2H3
InChIKeyGPCXEJNMTCKQBF-UHFFFAOYSA-N
MW299.37 g/mol
LogP5.80
Rot. Bonds2

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

4-(2,4-dimethylphenoxy)benzo[f]isoquinoline (PubChem CID 153460765) has the molecular formula C21H17NO and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-(2,4-dimethylphenoxy)benzo[f]isoquinoline.

Molecular Properties

Compound Name4-(2,4-dimethylphenoxy)benzo[f]isoquinoline
PubChem CID153460765
Molecular FormulaC21H17NO
Molecular Weight299.37 g/mol
Exact Mass299.13
IUPAC Name4-(2,4-dimethylphenoxy)benzo[f]isoquinoline
SMILESCc1ccc(Oc2nccc3c2ccc2ccccc23)c(C)c1
InChIInChI=1S/C21H17NO/c1-14-7-10-20(15(2)13-14)23-21-19-9-8-16-5-3-4-6-17(16)18(19)11-12-22-21/h3-13H,1-2H3
InChIKeyGPCXEJNMTCKQBF-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'}

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Related Compounds

1-(2,4-dimethylphenoxy)benzo[h]isoquinoline
CID 153460940
1-(4-methylphenoxy)isoquinoline
CID 118474551
1-chloro-4-(2,4-dimethylphenoxy)phthalazine
CID 62140045
5-(2,4-dimethylphenoxy)-10-phenanthren-9-yl-7,8-dihydrobenzo[g]isoquinoline
CID 89144452
4-(2,4-dimethylphenoxy)-N-methylquinazolin-2-amine
CID 80866027
8-methyl-1-phenylnaphtho[2,1-f]isoquinoline
CID 118595090
4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline
CID 170520724
7-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene
CID 170258496
4-[(2,4-dimethylphenoxy)methyl]-2-methylquinoline
CID 79232555
5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene
CID 11057003
[2-(2,4-dimethylphenoxy)imidazo[1,2-a]pyridin-3-yl]methanol
CID 43478501
4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline
CID 106769583

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenoxy)benzo[f]isoquinoline?
The IUPAC name of 4-(2,4-dimethylphenoxy)benzo[f]isoquinoline (CID 153460765) is 4-(2,4-dimethylphenoxy)benzo[f]isoquinoline.
What is the SMILES notation for 4-(2,4-dimethylphenoxy)benzo[f]isoquinoline?
The canonical SMILES for 4-(2,4-dimethylphenoxy)benzo[f]isoquinoline is Cc1ccc(Oc2nccc3c2ccc2ccccc23)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenoxy)benzo[f]isoquinoline?
The InChIKey is GPCXEJNMTCKQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO/c1-14-7-10-20(15(2)13-14)23-21-19-9-8-16-5-3-4-6-17(16)18(19)11-12-22-21/h3-13H,1-2H3.
What are the key properties of 4-(2,4-dimethylphenoxy)benzo[f]isoquinoline?
4-(2,4-dimethylphenoxy)benzo[f]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 4-(2,4-dimethylphenoxy)benzo[f]isoquinoline is sourced from PubChem (CID 153460765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).