[2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

C20H13Cl2NO3 — CID 46795855

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccc2ccccc2n1)OCC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H13Cl2NO3/c21-14-6-9-16(17(22)11-14)19(24)12-26-20(25)10-8-15-7-5-13-3-1-2-4-18(13)23-15/h1-11H,12H2/b10-8+
InChIKeyWADYNOJPVVMGIB-CSKARUKUSA-N
MW386.23 g/mol
LogP4.98
Rot. Bonds5

About [2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 46795855) has the molecular formula C20H13Cl2NO3 and a molecular weight of 386.23 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID46795855
Molecular FormulaC20H13Cl2NO3
Molecular Weight386.23 g/mol
Exact Mass385.03
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccc2ccccc2n1)OCC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H13Cl2NO3/c21-14-6-9-16(17(22)11-14)19(24)12-26-20(25)10-8-15-7-5-13-3-1-2-4-18(13)23-15/h1-11H,12H2/b10-8+
InChIKeyWADYNOJPVVMGIB-CSKARUKUSA-N
XLogP4.98
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40625537
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 2535423
[2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46795843
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8848297
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3958807
(4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate
CID 29315549
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55326296
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8848437
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 43026274
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 24571166
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-quinolin-2-ylprop-2-enoate
CID 4855684

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (CID 46795855) is [2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is O=C(/C=C/c1ccc2ccccc2n1)OCC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is WADYNOJPVVMGIB-CSKARUKUSA-N. The full InChI is InChI=1S/C20H13Cl2NO3/c21-14-6-9-16(17(22)11-14)19(24)12-26-20(25)10-8-15-7-5-13-3-1-2-4-18(13)23-15/h1-11H,12H2/b10-8+.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 386.23 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 46795855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).