(E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one

C19H15NO2 — CID 166368473

IUPAC(E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cncc3ccccc23)c(O)c1
InChIInChI=1S/C19H15NO2/c1-13-6-8-17(19(22)10-13)18(21)9-7-15-12-20-11-14-4-2-3-5-16(14)15/h2-12,22H,1H3/b9-7+
InChIKeyMDYGAUJEQYTVAA-VQHVLOKHSA-N
MW289.33 g/mol
LogP4.14
Rot. Bonds3

About (E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one

(E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one (PubChem CID 166368473) has the molecular formula C19H15NO2 and a molecular weight of 289.33 g/mol. Its IUPAC name is (E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one
PubChem CID166368473
Molecular FormulaC19H15NO2
Molecular Weight289.33 g/mol
Exact Mass289.11
IUPAC Name(E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cncc3ccccc23)c(O)c1
InChIInChI=1S/C19H15NO2/c1-13-6-8-17(19(22)10-13)18(21)9-7-15-12-20-11-14-4-2-3-5-16(14)15/h2-12,22H,1H3/b9-7+
InChIKeyMDYGAUJEQYTVAA-VQHVLOKHSA-N
XLogP4.14
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one (CID 166368473) is (E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2cncc3ccccc23)c(O)c1.
What is the InChIKey of (E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one?
The InChIKey is MDYGAUJEQYTVAA-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H15NO2/c1-13-6-8-17(19(22)10-13)18(21)9-7-15-12-20-11-14-4-2-3-5-16(14)15/h2-12,22H,1H3/b9-7+.
What are the key properties of (E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one?
(E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one has a molecular weight of 289.33 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one is sourced from PubChem (CID 166368473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).