[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

C16H17Cl2NO3 — CID 2617983

IUPAC[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NO3/c1-2-3-4-5-16(21)22-11-15(20)19-9-8-12-6-7-13(17)10-14(12)18/h2-7,10H,8-9,11H2,1H3,(H,19,20)/b3-2+,5-4+
InChIKeyUYGUZPOCMLVCDA-MQQKCMAXSA-N
MW342.22 g/mol
LogP3.33
Rot. Bonds7

About [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 2617983) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID2617983
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NO3/c1-2-3-4-5-16(21)22-11-15(20)19-9-8-12-6-7-13(17)10-14(12)18/h2-7,10H,8-9,11H2,1H3,(H,19,20)/b3-2+,5-4+
InChIKeyUYGUZPOCMLVCDA-MQQKCMAXSA-N
XLogP3.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 4591582
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515179
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502686
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
CID 7779222
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510859
4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 9151806
1-[2-(2,4-dichlorophenyl)ethyl]-3-propylurea
CID 47103763
5-amino-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylpentanamide
CID 82017216
N-[2-(2,4-dichlorophenyl)ethyl]-2-(3-methoxyphenoxy)acetamide
CID 112977363
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 8608301
(2R)-2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263879
[2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 8020916

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (CID 2617983) is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is UYGUZPOCMLVCDA-MQQKCMAXSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-2-3-4-5-16(21)22-11-15(20)19-9-8-12-6-7-13(17)10-14(12)18/h2-7,10H,8-9,11H2,1H3,(H,19,20)/b3-2+,5-4+.
What are the key properties of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 342.22 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 2617983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).