(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)prop-2-en-1-one

C19H19NO — CID 903355

IUPAC(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H19NO/c1-15-6-8-16(9-7-15)10-11-19(21)20-13-12-17-4-2-3-5-18(17)14-20/h2-11H,12-14H2,1H3/b11-10+
InChIKeyOYMYPUTVEZWFAQ-ZHACJKMWSA-N
MW277.37 g/mol
LogP3.59
Rot. Bonds2

About (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 903355) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID903355
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H19NO/c1-15-6-8-16(9-7-15)10-11-19(21)20-13-12-17-4-2-3-5-18(17)14-20/h2-11H,12-14H2,1H3/b11-10+
InChIKeyOYMYPUTVEZWFAQ-ZHACJKMWSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)prop-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

Related Compounds

((E)-N-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl)-3-phenylacrylamide
CID 10065496
N-(4-Methylbenzoyl)-4-benzylpiperidine
CID 1415427
3-(4-Isobutylphenyl)-1-piperidino-2-propen-1-one
CID 6116364
N-methyl-N-(2-{1-[(2-methylphenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553615
2-(2-Methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline
CID 576973
2-(2-Phenylethyl)-1,3(2H,4H)-isoquinolinedione
CID 713096
N-benzyl-N,2-dimethylbenzamide
CID 779170
N-methyl-N-phenylethylcinnamamide
CID 131752476
LOX inhibitor, 13
CID 123131598
(2E)-1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771056
(4-Methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 883764
(3,5-Dimethylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 24686521

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)prop-2-en-1-one (CID 903355) is (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is OYMYPUTVEZWFAQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H19NO/c1-15-6-8-16(9-7-15)10-11-19(21)20-13-12-17-4-2-3-5-18(17)14-20/h2-11H,12-14H2,1H3/b11-10+.
What are the key properties of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 277.37 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 903355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).