(4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate

C22H19NO3 — CID 29315549

IUPAC(4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccc2ccccc2n1)OCCCC(=O)c1ccccc1
InChIInChI=1S/C22H19NO3/c24-21(18-8-2-1-3-9-18)11-6-16-26-22(25)15-14-19-13-12-17-7-4-5-10-20(17)23-19/h1-5,7-10,12-15H,6,11,16H2/b15-14+
InChIKeyQVAHQPQIISAKQL-CCEZHUSRSA-N
MW345.40 g/mol
LogP4.45
Rot. Bonds7

About (4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate

(4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 29315549) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name(4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID29315549
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name(4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccc2ccccc2n1)OCCCC(=O)c1ccccc1
InChIInChI=1S/C22H19NO3/c24-21(18-8-2-1-3-9-18)11-6-16-26-22(25)15-14-19-13-12-17-7-4-5-10-20(17)23-19/h1-5,7-10,12-15H,6,11,16H2/b15-14+
InChIKeyQVAHQPQIISAKQL-CCEZHUSRSA-N
XLogP4.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate
CID 71953121
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate
CID 8848396
(4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 29316187
[2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46795843
[4-(4-fluorophenyl)-4-oxobutyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 71953161
[2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46795855
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 43026274
(E)-N-(3-aminopropyl)-3-quinolin-2-ylprop-2-enamide
CID 110486554
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40625537
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8848297
methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate
CID 40585025

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of (4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate (CID 29315549) is (4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for (4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for (4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate is O=C(/C=C/c1ccc2ccccc2n1)OCCCC(=O)c1ccccc1.
What is the InChIKey of (4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is QVAHQPQIISAKQL-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H19NO3/c24-21(18-8-2-1-3-9-18)11-6-16-26-22(25)15-14-19-13-12-17-7-4-5-10-20(17)23-19/h1-5,7-10,12-15H,6,11,16H2/b15-14+.
What are the key properties of (4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate?
(4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 345.40 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 29315549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).