3-(4-methoxyphenyl)isoquinoline

C16H13NO — CID 2752930

IUPAC3-(4-methoxyphenyl)isoquinoline
SMILESCOc1ccc(-c2cc3ccccc3cn2)cc1
InChIInChI=1S/C16H13NO/c1-18-15-8-6-12(7-9-15)16-10-13-4-2-3-5-14(13)11-17-16/h2-11H,1H3
InChIKeyVBCFPFDUNNOWIZ-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.91
Rot. Bonds2

About 3-(4-methoxyphenyl)isoquinoline

3-(4-methoxyphenyl)isoquinoline (PubChem CID 2752930) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)isoquinoline.

Molecular Properties

Compound Name3-(4-methoxyphenyl)isoquinoline
PubChem CID2752930
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name3-(4-methoxyphenyl)isoquinoline
SMILESCOc1ccc(-c2cc3ccccc3cn2)cc1
InChIInChI=1S/C16H13NO/c1-18-15-8-6-12(7-9-15)16-10-13-4-2-3-5-14(13)11-17-16/h2-11H,1H3
InChIKeyVBCFPFDUNNOWIZ-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)isoquinoline?
The IUPAC name of 3-(4-methoxyphenyl)isoquinoline (CID 2752930) is 3-(4-methoxyphenyl)isoquinoline.
What is the SMILES notation for 3-(4-methoxyphenyl)isoquinoline?
The canonical SMILES for 3-(4-methoxyphenyl)isoquinoline is COc1ccc(-c2cc3ccccc3cn2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)isoquinoline?
The InChIKey is VBCFPFDUNNOWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO/c1-18-15-8-6-12(7-9-15)16-10-13-4-2-3-5-14(13)11-17-16/h2-11H,1H3.
What are the key properties of 3-(4-methoxyphenyl)isoquinoline?
3-(4-methoxyphenyl)isoquinoline has a molecular weight of 235.29 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)isoquinoline is sourced from PubChem (CID 2752930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).