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

C14H14ClNO3 — CID 2338802

IUPAC[2-(4-chloroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO3/c1-2-3-4-5-14(18)19-10-13(17)16-12-8-6-11(15)7-9-12/h2-9H,10H2,1H3,(H,16,17)/b3-2+,5-4+
InChIKeyNEKQLDCGBJPMPX-MQQKCMAXSA-N
MW279.72 g/mol
LogP2.95
Rot. Bonds5

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

[2-(4-chloroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 2338802) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID2338802
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO3/c1-2-3-4-5-14(18)19-10-13(17)16-12-8-6-11(15)7-9-12/h2-9H,10H2,1H3,(H,16,17)/b3-2+,5-4+
InChIKeyNEKQLDCGBJPMPX-MQQKCMAXSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.95
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

Crotonic acid, 3-(p-chloroanilino)-, ethyl ester
CID 5907279
Methyl 4-(3,4-dichloroanilino)-4-oxo-2-butenoate
CID 851804
Ethyl 3-(4-chloroanilino)crotonate
CID 5712337
[N-(2,4-dichlorophenyl)carbamoyl]methyl acetate
CID 716415
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2362868
[2-(2-Chloroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2406780
4-O-[2-(2,3-dichloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 5826942
[2-(3-chloroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2100847
[2-(4-Chloroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2347395
[2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2407821
2-Oxo-N-phenyl-2H-pyran-6-carboxamide
CID 2739561
4-O-[2-(2,4-dichloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 6013597

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (CID 2338802) is [2-(4-chloroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is NEKQLDCGBJPMPX-MQQKCMAXSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-2-3-4-5-14(18)19-10-13(17)16-12-8-6-11(15)7-9-12/h2-9H,10H2,1H3,(H,16,17)/b3-2+,5-4+.
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
[2-(4-chloroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 279.72 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 2338802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).