1-(4-methylphenoxy)isoquinoline

C16H13NO — CID 118474551

IUPAC1-(4-methylphenoxy)isoquinoline
SMILESCc1ccc(Oc2nccc3ccccc23)cc1
InChIInChI=1S/C16H13NO/c1-12-6-8-14(9-7-12)18-16-15-5-3-2-4-13(15)10-11-17-16/h2-11H,1H3
InChIKeyLJIOUOCABXOHEL-UHFFFAOYSA-N
MW235.29 g/mol
LogP4.34
Rot. Bonds2

About 1-(4-methylphenoxy)isoquinoline

1-(4-methylphenoxy)isoquinoline (PubChem CID 118474551) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-(4-methylphenoxy)isoquinoline.

Molecular Properties

Compound Name1-(4-methylphenoxy)isoquinoline
PubChem CID118474551
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name1-(4-methylphenoxy)isoquinoline
SMILESCc1ccc(Oc2nccc3ccccc23)cc1
InChIInChI=1S/C16H13NO/c1-12-6-8-14(9-7-12)18-16-15-5-3-2-4-13(15)10-11-17-16/h2-11H,1H3
InChIKeyLJIOUOCABXOHEL-UHFFFAOYSA-N
XLogP4.34
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenoxy)isoquinoline?
The IUPAC name of 1-(4-methylphenoxy)isoquinoline (CID 118474551) is 1-(4-methylphenoxy)isoquinoline.
What is the SMILES notation for 1-(4-methylphenoxy)isoquinoline?
The canonical SMILES for 1-(4-methylphenoxy)isoquinoline is Cc1ccc(Oc2nccc3ccccc23)cc1.
What is the InChIKey of 1-(4-methylphenoxy)isoquinoline?
The InChIKey is LJIOUOCABXOHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO/c1-12-6-8-14(9-7-12)18-16-15-5-3-2-4-13(15)10-11-17-16/h2-11H,1H3.
What are the key properties of 1-(4-methylphenoxy)isoquinoline?
1-(4-methylphenoxy)isoquinoline has a molecular weight of 235.29 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenoxy)isoquinoline is sourced from PubChem (CID 118474551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).