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

C18H16BrNO — CID 898078

IUPAC3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Br)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H16BrNO/c19-17-8-5-14(6-9-17)7-10-18(21)20-12-11-15-3-1-2-4-16(15)13-20/h1-10H,11-13H2
InChIKeyBJLLNDQZYFGMEZ-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.05
Rot. Bonds2

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

3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (PubChem CID 898078) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
PubChem CID898078
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Br)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H16BrNO/c19-17-8-5-14(6-9-17)7-10-18(21)20-12-11-15-3-1-2-4-16(15)13-20/h1-10H,11-13H2
InChIKeyBJLLNDQZYFGMEZ-UHFFFAOYSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.05
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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771054
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-hydroxybenzamide
CID 142672640
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 876741
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 26532550
3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4657044
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
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172
(Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 2166410
(2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one
CID 156899892
4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 26532556

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (CID 898078) is 3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is O=C(C=Cc1ccc(Br)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The InChIKey is BJLLNDQZYFGMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO/c19-17-8-5-14(6-9-17)7-10-18(21)20-12-11-15-3-1-2-4-16(15)13-20/h1-10H,11-13H2.
What are the key properties of 3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one has a molecular weight of 342.24 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 898078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).