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

C22H25NO — CID 1370609

IUPAC(E)-3-(4-tert-butylphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H25NO/c1-22(2,3)20-11-8-17(9-12-20)10-13-21(24)23-15-14-18-6-4-5-7-19(18)16-23/h4-13H,14-16H2,1-3H3/b13-10+
InChIKeyJGIFMPJQFPUQDY-JLHYYAGUSA-N
MW319.45 g/mol
LogP4.58
Rot. Bonds2

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

(E)-3-(4-tert-butylphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (PubChem CID 1370609) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
PubChem CID1370609
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name(E)-3-(4-tert-butylphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H25NO/c1-22(2,3)20-11-8-17(9-12-20)10-13-21(24)23-15-14-18-6-4-5-7-19(18)16-23/h4-13H,14-16H2,1-3H3/b13-10+
InChIKeyJGIFMPJQFPUQDY-JLHYYAGUSA-N
XLogP4.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (CID 1370609) is (E)-3-(4-tert-butylphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is CC(C)(C)c1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The InChIKey is JGIFMPJQFPUQDY-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H25NO/c1-22(2,3)20-11-8-17(9-12-20)10-13-21(24)23-15-14-18-6-4-5-7-19(18)16-23/h4-13H,14-16H2,1-3H3/b13-10+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
(E)-3-(4-tert-butylphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one has a molecular weight of 319.45 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 1370609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).