[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C21H18Cl2N2O3 — CID 7581784

IUPAC[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H18Cl2N2O3/c1-13-3-5-15(6-4-13)9-16(11-24)21(27)28-12-20(26)25-14(2)18-8-7-17(22)10-19(18)23/h3-10,14H,12H2,1-2H3,(H,25,26)/b16-9+/t14-/m0/s1
InChIKeyFHOLCFGGLKOBAC-FSEGOYHTSA-N
MW417.29 g/mol
LogP4.63
Rot. Bonds6

About [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 7581784) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID7581784
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Name[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H18Cl2N2O3/c1-13-3-5-15(6-4-13)9-16(11-24)21(27)28-12-20(26)25-14(2)18-8-7-17(22)10-19(18)23/h3-10,14H,12H2,1-2H3,(H,25,26)/b16-9+/t14-/m0/s1
InChIKeyFHOLCFGGLKOBAC-FSEGOYHTSA-N
XLogP4.63
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581233
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514822
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2506559
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580725
[2-oxo-2-(1-phenylethylamino)ethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 6378721
[2-(4-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580872
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537749
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537484
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581646
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581416
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581249
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884836

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 7581784) is [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C(\C#N)C(=O)OCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is FHOLCFGGLKOBAC-FSEGOYHTSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c1-13-3-5-15(6-4-13)9-16(11-24)21(27)28-12-20(26)25-14(2)18-8-7-17(22)10-19(18)23/h3-10,14H,12H2,1-2H3,(H,25,26)/b16-9+/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 417.29 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7581784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).