octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene

C37H59NO8S — CID 159229810

IUPACoctyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene
SMILESCCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccccc1.COC(CC(OC)OC)OC.Cc1ccccc1
InChIInChI=1S/C23H35NO4S.C7H16O4.C7H8/c1-4-7-8-9-10-14-20-28-23(25)22(18-15-19-24(5-2)6-3)29(26,27)21-16-12-11-13-17-21;1-8-6(9-2)5-7(10-3)11-4;1-7-5-3-2-4-6-7/h11-13,15-19H,4-10,14,20H2,1-3H3;6-7H,5H2,1-4H3;2-6H,1H3/b19-15+,22-18-;;
InChIKeyKSTGFZOWVNXOTH-TVNYSNRSSA-N
MW677.95 g/mol
LogP7.71
Rot. Bonds20

About octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene

octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene (PubChem CID 159229810) has the molecular formula C37H59NO8S and a molecular weight of 677.95 g/mol. Its IUPAC name is octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene.

Molecular Properties

Compound Nameoctyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene
PubChem CID159229810
Molecular FormulaC37H59NO8S
Molecular Weight677.95 g/mol
Exact Mass677.40
IUPAC Nameoctyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene
SMILESCCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccccc1.COC(CC(OC)OC)OC.Cc1ccccc1
InChIInChI=1S/C23H35NO4S.C7H16O4.C7H8/c1-4-7-8-9-10-14-20-28-23(25)22(18-15-19-24(5-2)6-3)29(26,27)21-16-12-11-13-17-21;1-8-6(9-2)5-7(10-3)11-4;1-7-5-3-2-4-6-7/h11-13,15-19H,4-10,14,20H2,1-3H3;6-7H,5H2,1-4H3;2-6H,1H3/b19-15+,22-18-;;
InChIKeyKSTGFZOWVNXOTH-TVNYSNRSSA-N
XLogP7.71
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.95
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58911992
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58175116
ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
CID 54395439
heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate
CID 76653749
octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate
CID 139470248
octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
CID 54397990
6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one
CID 59767462
[(2Z,4E)-2-(benzenesulfonyl)-5-[benzyl-[6-[benzyl-[(1E,3Z)-5-octoxy-5-oxo-4-phenylsulfanylpenta-1,3-dienyl]amino]hexyl]amino]penta-2,4-dienoyl]oxythallium
CID 143968141
[2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate)
CID 165022163
benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate
CID 173367881
1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate
CID 58911989

Frequently Asked Questions

What is the IUPAC name of octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene?
The IUPAC name of octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene (CID 159229810) is octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene.
What is the SMILES notation for octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene?
The canonical SMILES for octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene is CCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccccc1.COC(CC(OC)OC)OC.Cc1ccccc1.
What is the InChIKey of octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene?
The InChIKey is KSTGFZOWVNXOTH-TVNYSNRSSA-N. The full InChI is InChI=1S/C23H35NO4S.C7H16O4.C7H8/c1-4-7-8-9-10-14-20-28-23(25)22(18-15-19-24(5-2)6-3)29(26,27)21-16-12-11-13-17-21;1-8-6(9-2)5-7(10-3)11-4;1-7-5-3-2-4-6-7/h11-13,15-19H,4-10,14,20H2,1-3H3;6-7H,5H2,1-4H3;2-6H,1H3/b19-15+,22-18-;;.
What are the key properties of octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene?
octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene has a molecular weight of 677.95 g/mol, XLogP of 7.71, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene is sourced from PubChem (CID 159229810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).