3-methylidene-8-(2-propan-2-ylphenoxy)-4H-isoquinolin-1-one

C19H19NO2 — CID 170264039

IUPAC3-methylidene-8-(2-propan-2-ylphenoxy)-4H-isoquinolin-1-one
SMILESC=C1Cc2cccc(Oc3ccccc3C(C)C)c2C(=O)N1
InChIInChI=1S/C19H19NO2/c1-12(2)15-8-4-5-9-16(15)22-17-10-6-7-14-11-13(3)20-19(21)18(14)17/h4-10,12H,3,11H2,1-2H3,(H,20,21)
InChIKeyXAZMUGLRLWDGSL-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.40
Rot. Bonds3

About 3-methylidene-8-(2-propan-2-ylphenoxy)-4H-isoquinolin-1-one

3-methylidene-8-(2-propan-2-ylphenoxy)-4H-isoquinolin-1-one (PubChem CID 170264039) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-methylidene-8-(2-propan-2-ylphenoxy)-4H-isoquinolin-1-one.

Molecular Properties

Compound Name3-methylidene-8-(2-propan-2-ylphenoxy)-4H-isoquinolin-1-one
PubChem CID170264039
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name3-methylidene-8-(2-propan-2-ylphenoxy)-4H-isoquinolin-1-one
SMILESC=C1Cc2cccc(Oc3ccccc3C(C)C)c2C(=O)N1
InChIInChI=1S/C19H19NO2/c1-12(2)15-8-4-5-9-16(15)22-17-10-6-7-14-11-13(3)20-19(21)18(14)17/h4-10,12H,3,11H2,1-2H3,(H,20,21)
InChIKeyXAZMUGLRLWDGSL-UHFFFAOYSA-N
XLogP4.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-8-(2-propan-2-ylphenoxy)-4H-isoquinolin-1-one?
The IUPAC name of 3-methylidene-8-(2-propan-2-ylphenoxy)-4H-isoquinolin-1-one (CID 170264039) is 3-methylidene-8-(2-propan-2-ylphenoxy)-4H-isoquinolin-1-one.
What is the SMILES notation for 3-methylidene-8-(2-propan-2-ylphenoxy)-4H-isoquinolin-1-one?
The canonical SMILES for 3-methylidene-8-(2-propan-2-ylphenoxy)-4H-isoquinolin-1-one is C=C1Cc2cccc(Oc3ccccc3C(C)C)c2C(=O)N1.
What is the InChIKey of 3-methylidene-8-(2-propan-2-ylphenoxy)-4H-isoquinolin-1-one?
The InChIKey is XAZMUGLRLWDGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-12(2)15-8-4-5-9-16(15)22-17-10-6-7-14-11-13(3)20-19(21)18(14)17/h4-10,12H,3,11H2,1-2H3,(H,20,21).
What are the key properties of 3-methylidene-8-(2-propan-2-ylphenoxy)-4H-isoquinolin-1-one?
3-methylidene-8-(2-propan-2-ylphenoxy)-4H-isoquinolin-1-one has a molecular weight of 293.37 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-8-(2-propan-2-ylphenoxy)-4H-isoquinolin-1-one is sourced from PubChem (CID 170264039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).