[2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

C18H23NO3 — CID 2618327

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1c(CC)cccc1CC
InChIInChI=1S/C18H23NO3/c1-4-7-8-12-17(21)22-13-16(20)19-18-14(5-2)10-9-11-15(18)6-3/h4,7-12H,5-6,13H2,1-3H3,(H,19,20)/b7-4+,12-8+
InChIKeyHALNQAZDSPGDSE-HCFISPQYSA-N
MW301.39 g/mol
LogP3.43
Rot. Bonds7

About [2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

[2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 2618327) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID2618327
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1c(CC)cccc1CC
InChIInChI=1S/C18H23NO3/c1-4-7-8-12-17(21)22-13-16(20)19-18-14(5-2)10-9-11-15(18)6-3/h4,7-12H,5-6,13H2,1-3H3,(H,19,20)/b7-4+,12-8+
InChIKeyHALNQAZDSPGDSE-HCFISPQYSA-N
XLogP3.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.43
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-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970793
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618235
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949588
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
CID 7779222
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649469
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983325
[2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 7779268
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618562
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660917
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 1191215
[2-(2,6-diethylanilino)-2-oxoethyl] 5-anilino-5-oxopentanoate
CID 17258700

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (CID 2618327) is [2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)Nc1c(CC)cccc1CC.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is HALNQAZDSPGDSE-HCFISPQYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-4-7-8-12-17(21)22-13-16(20)19-18-14(5-2)10-9-11-15(18)6-3/h4,7-12H,5-6,13H2,1-3H3,(H,19,20)/b7-4+,12-8+.
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
[2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 301.39 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 2618327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).