2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate

C32H50N4O4 — CID 123960082

IUPAC2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate
SMILESCCCCC(CC)COC(=O)C(C#N)=CC=CN1CCN(C=CC=C(C#N)C(O)OCC(CC)CCCC)CC1
InChIInChI=1S/C32H50N4O4/c1-5-9-13-27(7-3)25-39-31(37)29(23-33)15-11-17-35-19-21-36(22-20-35)18-12-16-30(24-34)32(38)40-26-28(8-4)14-10-6-2/h11-12,15-18,27-28,31,37H,5-10,13-14,19-22,25-26H2,1-4H3
InChIKeyPHKCLMGEPSWPCU-UHFFFAOYSA-N
MW554.78 g/mol
LogP5.84
Rot. Bonds19

About 2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate

2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate (PubChem CID 123960082) has the molecular formula C32H50N4O4 and a molecular weight of 554.78 g/mol. Its IUPAC name is 2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate.

Molecular Properties

Compound Name2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate
PubChem CID123960082
Molecular FormulaC32H50N4O4
Molecular Weight554.78 g/mol
Exact Mass554.38
IUPAC Name2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate
SMILESCCCCC(CC)COC(=O)C(C#N)=CC=CN1CCN(C=CC=C(C#N)C(O)OCC(CC)CCCC)CC1
InChIInChI=1S/C32H50N4O4/c1-5-9-13-27(7-3)25-39-31(37)29(23-33)15-11-17-35-19-21-36(22-20-35)18-12-16-30(24-34)32(38)40-26-28(8-4)14-10-6-2/h11-12,15-18,27-28,31,37H,5-10,13-14,19-22,25-26H2,1-4H3
InChIKeyPHKCLMGEPSWPCU-UHFFFAOYSA-N
XLogP5.84
TPSA109.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate
CID 142849721
bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate
CID 130327979
2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate
CID 146188162
octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate
CID 88900524
propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate
CID 123940361
2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate
CID 132515964
2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile;2-ethylhexyl (2Z,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;2-ethylhexyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate;octan-2-yl (2E,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-cyano-5-[ethyl(methyl)amino]penta-2,4-dienoate;octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate;propan-2-yl (2E,4E)-5-[3-[[(1E,3E)-4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl]-methylamino]propyl-methylamino]-2-ethynylpenta-2,4-dienoate
CID 158315677
2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
CID 54208122
bis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate
CID 130327971
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594
2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate
CID 91537636
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate?
The IUPAC name of 2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate (CID 123960082) is 2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate.
What is the SMILES notation for 2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate?
The canonical SMILES for 2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate is CCCCC(CC)COC(=O)C(C#N)=CC=CN1CCN(C=CC=C(C#N)C(O)OCC(CC)CCCC)CC1.
What is the InChIKey of 2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate?
The InChIKey is PHKCLMGEPSWPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N4O4/c1-5-9-13-27(7-3)25-39-31(37)29(23-33)15-11-17-35-19-21-36(22-20-35)18-12-16-30(24-34)32(38)40-26-28(8-4)14-10-6-2/h11-12,15-18,27-28,31,37H,5-10,13-14,19-22,25-26H2,1-4H3.
What are the key properties of 2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate?
2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate has a molecular weight of 554.78 g/mol, XLogP of 5.84, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate is sourced from PubChem (CID 123960082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).