[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C24H22N2O4 — CID 16617866

IUPAC[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2cccc3cccnc23)cc1
InChIInChI=1S/C24H22N2O4/c1-16(2)24(29)26-20-11-8-17(9-12-20)21(27)15-30-22(28)13-10-19-6-3-5-18-7-4-14-25-23(18)19/h3-14,16H,15H2,1-2H3,(H,26,29)/b13-10+
InChIKeyAERFCAQGGXYGLE-JLHYYAGUSA-N
MW402.45 g/mol
LogP4.27
Rot. Bonds7

About [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16617866) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16617866
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2cccc3cccnc23)cc1
InChIInChI=1S/C24H22N2O4/c1-16(2)24(29)26-20-11-8-17(9-12-20)21(27)15-30-22(28)13-10-19-6-3-5-18-7-4-14-25-23(18)19/h3-14,16H,15H2,1-2H3,(H,26,29)/b13-10+
InChIKeyAERFCAQGGXYGLE-JLHYYAGUSA-N
XLogP4.27
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608149
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607806
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617741
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608133
(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16607648
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607710
methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
CID 24623415
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607846
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617923
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607713
(1-amino-1-oxopropan-2-yl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16608019

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16617866) is [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is CC(C)C(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2cccc3cccnc23)cc1.
What is the InChIKey of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is AERFCAQGGXYGLE-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-16(2)24(29)26-20-11-8-17(9-12-20)21(27)15-30-22(28)13-10-19-6-3-5-18-7-4-14-25-23(18)19/h3-14,16H,15H2,1-2H3,(H,26,29)/b13-10+.
What are the key properties of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 402.45 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16617866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).