2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1H-benzo[f]isoquinoline

C23H23NO — CID 613733

IUPAC2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1H-benzo[f]isoquinoline
SMILESCc1ccc(OCC2=NC(C)(C)Cc3c2ccc2ccccc32)cc1
InChIInChI=1S/C23H23NO/c1-16-8-11-18(12-9-16)25-15-22-20-13-10-17-6-4-5-7-19(17)21(20)14-23(2,3)24-22/h4-13H,14-15H2,1-3H3
InChIKeyYEETZVCUJAPMAB-UHFFFAOYSA-N
MW329.44 g/mol
LogP5.35
Rot. Bonds3

About 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1H-benzo[f]isoquinoline

2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1H-benzo[f]isoquinoline (PubChem CID 613733) has the molecular formula C23H23NO and a molecular weight of 329.44 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1H-benzo[f]isoquinoline.

Molecular Properties

Compound Name2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1H-benzo[f]isoquinoline
PubChem CID613733
Molecular FormulaC23H23NO
Molecular Weight329.44 g/mol
Exact Mass329.18
IUPAC Name2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1H-benzo[f]isoquinoline
SMILESCc1ccc(OCC2=NC(C)(C)Cc3c2ccc2ccccc32)cc1
InChIInChI=1S/C23H23NO/c1-16-8-11-18(12-9-16)25-15-22-20-13-10-17-6-4-5-7-19(17)21(20)14-23(2,3)24-22/h4-13H,14-15H2,1-3H3
InChIKeyYEETZVCUJAPMAB-UHFFFAOYSA-N
XLogP5.35
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1H-benzo[f]isoquinoline?
The IUPAC name of 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1H-benzo[f]isoquinoline (CID 613733) is 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1H-benzo[f]isoquinoline.
What is the SMILES notation for 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1H-benzo[f]isoquinoline?
The canonical SMILES for 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1H-benzo[f]isoquinoline is Cc1ccc(OCC2=NC(C)(C)Cc3c2ccc2ccccc32)cc1.
What is the InChIKey of 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1H-benzo[f]isoquinoline?
The InChIKey is YEETZVCUJAPMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO/c1-16-8-11-18(12-9-16)25-15-22-20-13-10-17-6-4-5-7-19(17)21(20)14-23(2,3)24-22/h4-13H,14-15H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1H-benzo[f]isoquinoline?
2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1H-benzo[f]isoquinoline has a molecular weight of 329.44 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1H-benzo[f]isoquinoline is sourced from PubChem (CID 613733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).