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

C18H16ClNO — CID 4657044

IUPAC3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C18H16ClNO/c19-17-7-3-4-14(12-17)8-9-18(21)20-11-10-15-5-1-2-6-16(15)13-20/h1-9,12H,10-11,13H2
InChIKeyAJDUGCNCRYMWEO-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.94
Rot. Bonds2

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

3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (PubChem CID 4657044) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
PubChem CID4657044
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C18H16ClNO/c19-17-7-3-4-14(12-17)8-9-18(21)20-11-10-15-5-1-2-6-16(15)13-20/h1-9,12H,10-11,13H2
InChIKeyAJDUGCNCRYMWEO-UHFFFAOYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.94
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

3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 898078
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771054
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 883195
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 16652491
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
(E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one
CID 115343940
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-hydroxybenzamide
CID 142672640
(2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one
CID 156899892
3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 4220867
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 876741
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108932482

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (CID 4657044) is 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is O=C(C=Cc1cccc(Cl)c1)N1CCc2ccccc2C1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The InChIKey is AJDUGCNCRYMWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c19-17-7-3-4-14(12-17)8-9-18(21)20-11-10-15-5-1-2-6-16(15)13-20/h1-9,12H,10-11,13H2.
What are the key properties of 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one has a molecular weight of 297.79 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 4657044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).