3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one

C20H21NO4 — CID 24957481

IUPAC3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one
SMILESCOc1cc(OC)c2c(=O)n(C)c(-c3cc(C)c(O)c(C)c3)cc2c1
InChIInChI=1S/C20H21NO4/c1-11-6-13(7-12(2)19(11)22)16-9-14-8-15(24-4)10-17(25-5)18(14)20(23)21(16)3/h6-10,22H,1-5H3
InChIKeyDQYUTATUXSOKCS-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.55
Rot. Bonds3

About 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one

3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one (PubChem CID 24957481) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one
PubChem CID24957481
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one
SMILESCOc1cc(OC)c2c(=O)n(C)c(-c3cc(C)c(O)c(C)c3)cc2c1
InChIInChI=1S/C20H21NO4/c1-11-6-13(7-12(2)19(11)22)16-9-14-8-15(24-4)10-17(25-5)18(14)20(23)21(16)3/h6-10,22H,1-5H3
InChIKeyDQYUTATUXSOKCS-UHFFFAOYSA-N
XLogP3.55
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one?
The IUPAC name of 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one (CID 24957481) is 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one.
What is the SMILES notation for 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one?
The canonical SMILES for 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one is COc1cc(OC)c2c(=O)n(C)c(-c3cc(C)c(O)c(C)c3)cc2c1.
What is the InChIKey of 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one?
The InChIKey is DQYUTATUXSOKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-11-6-13(7-12(2)19(11)22)16-9-14-8-15(24-4)10-17(25-5)18(14)20(23)21(16)3/h6-10,22H,1-5H3.
What are the key properties of 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one?
3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one has a molecular weight of 339.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one is sourced from PubChem (CID 24957481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).