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

C21H23NO — CID 1237596

IUPAC(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H23NO/c1-16(2)18-10-7-17(8-11-18)9-12-21(23)22-14-13-19-5-3-4-6-20(19)15-22/h3-12,16H,13-15H2,1-2H3/b12-9+
InChIKeyFEWVXAXUJHNMPA-FMIVXFBMSA-N
MW305.42 g/mol
LogP4.41
Rot. Bonds3

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

(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 1237596) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID1237596
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H23NO/c1-16(2)18-10-7-17(8-11-18)9-12-21(23)22-14-13-19-5-3-4-6-20(19)15-22/h3-12,16H,13-15H2,1-2H3/b12-9+
InChIKeyFEWVXAXUJHNMPA-FMIVXFBMSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.41
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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Related Compounds

((E)-N-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl)-3-phenylacrylamide
CID 10065496
N-(4-Methylbenzoyl)-4-benzylpiperidine
CID 1415427
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
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
[1-(4-Methylbenzoyl)piperidin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 2741902
2-(2-Methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline
CID 576973
2-Methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 4141883
2,7,8-Trimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 10220615
(2E)-1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771056
3-Methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 773342
(4-Methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 883764

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 1237596) is (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one is CC(C)c1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is FEWVXAXUJHNMPA-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H23NO/c1-16(2)18-10-7-17(8-11-18)9-12-21(23)22-14-13-19-5-3-4-6-20(19)15-22/h3-12,16H,13-15H2,1-2H3/b12-9+.
What are the key properties of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 305.42 g/mol, XLogP of 4.41, 3 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-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 1237596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).