(2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one

C20H17F2NO — CID 156899892

IUPAC(2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccc(F)c(F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H17F2NO/c21-18-10-9-15(13-19(18)22)5-1-4-8-20(24)23-12-11-16-6-2-3-7-17(16)14-23/h1-10,13H,11-12,14H2/b5-1+,8-4+
InChIKeyQTRFZUMRENETHP-LZSLGQGWSA-N
MW325.36 g/mol
LogP4.12
Rot. Bonds3

About (2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one

(2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one (PubChem CID 156899892) has the molecular formula C20H17F2NO and a molecular weight of 325.36 g/mol. Its IUPAC name is (2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one
PubChem CID156899892
Molecular FormulaC20H17F2NO
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccc(F)c(F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H17F2NO/c21-18-10-9-15(13-19(18)22)5-1-4-8-20(24)23-12-11-16-6-2-3-7-17(16)14-23/h1-10,13H,11-12,14H2/b5-1+,8-4+
InChIKeyQTRFZUMRENETHP-LZSLGQGWSA-N
XLogP4.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771054
3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4657044
(2E,4E)-5-(2-amino-4,5-dihydroxyphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one
CID 156899964
3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 898078
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 883195
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-hydroxybenzamide
CID 142672640
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 31309495
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-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 16652491
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 26532550
(Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 2166410
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone
CID 55869772

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one (CID 156899892) is (2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one is O=C(/C=C/C=C/c1ccc(F)c(F)c1)N1CCc2ccccc2C1.
What is the InChIKey of (2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one?
The InChIKey is QTRFZUMRENETHP-LZSLGQGWSA-N. The full InChI is InChI=1S/C20H17F2NO/c21-18-10-9-15(13-19(18)22)5-1-4-8-20(24)23-12-11-16-6-2-3-7-17(16)14-23/h1-10,13H,11-12,14H2/b5-1+,8-4+.
What are the key properties of (2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one?
(2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one has a molecular weight of 325.36 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one is sourced from PubChem (CID 156899892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).