4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate

C123H142N8O40 — CID 157475310

IUPAC4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate
SMILESC=C1CC=C(CCOC(=O)/C=C/C(=O)O)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OC(C)(C)C)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OC(C)C)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OC)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OCC(C)C)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OCC)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OCc2ccccc2)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)Oc2ccccc2)C(=O)N1
InChIInChI=1S/C19H19NO5.C18H17NO5.2C16H21NO5.C15H19NO5.C14H17NO5.C13H15NO5.C12H13NO5/c1-14-7-8-16(19(23)20-14)11-12-24-17(21)9-10-18(22)25-13-15-5-3-2-4-6-15;1-13-7-8-14(18(22)19-13)11-12-23-16(20)9-10-17(21)24-15-5-3-2-4-6-15;1-11-5-6-12(15(20)17-11)9-10-21-13(18)7-8-14(19)22-16(2,3)4;1-11(2)10-22-15(19)7-6-14(18)21-9-8-13-5-4-12(3)17-16(13)20;1-10(2)21-14(18)7-6-13(17)20-9-8-12-5-4-11(3)16-15(12)19;1-3-19-12(16)6-7-13(17)20-9-8-11-5-4-10(2)15-14(11)18;1-9-3-4-10(13(17)14-9)7-8-19-12(16)6-5-11(15)18-2;1-8-2-3-9(12(17)13-8)6-7-18-11(16)5-4-10(14)15/h2-6,8-10H,1,7,11-13H2,(H,20,23);2-6,8-10H,1,7,11-12H2,(H,19,22);6-8H,1,5,9-10H2,2-4H3,(H,17,20);5-7,11H,3-4,8-10H2,1-2H3,(H,17,20);5-7,10H,3-4,8-9H2,1-2H3,(H,16,19);5-7H,2-4,8-9H2,1H3,(H,15,18);4-6H,1,3,7-8H2,2H3,(H,14,17);3-5H,1-2,6-7H2,(H,13,17)(H,14,15)/b2*10-9+;8-7+;3*7-6+;6-5+;5-4+
InChIKeyBVNBJIZSXANERH-ZGTNBZQFSA-N
MW2372.50 g/mol
LogP11.15
Rot. Bonds47

About 4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate

4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate (PubChem CID 157475310) has the molecular formula C123H142N8O40 and a molecular weight of 2372.50 g/mol. Its IUPAC name is 4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate
PubChem CID157475310
Molecular FormulaC123H142N8O40
Molecular Weight2372.50 g/mol
Exact Mass2370.93
IUPAC Name4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate
SMILESC=C1CC=C(CCOC(=O)/C=C/C(=O)O)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OC(C)(C)C)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OC(C)C)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OC)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OCC(C)C)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OCC)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OCc2ccccc2)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)Oc2ccccc2)C(=O)N1
InChIInChI=1S/C19H19NO5.C18H17NO5.2C16H21NO5.C15H19NO5.C14H17NO5.C13H15NO5.C12H13NO5/c1-14-7-8-16(19(23)20-14)11-12-24-17(21)9-10-18(22)25-13-15-5-3-2-4-6-15;1-13-7-8-14(18(22)19-13)11-12-23-16(20)9-10-17(21)24-15-5-3-2-4-6-15;1-11-5-6-12(15(20)17-11)9-10-21-13(18)7-8-14(19)22-16(2,3)4;1-11(2)10-22-15(19)7-6-14(18)21-9-8-13-5-4-12(3)17-16(13)20;1-10(2)21-14(18)7-6-13(17)20-9-8-12-5-4-11(3)16-15(12)19;1-3-19-12(16)6-7-13(17)20-9-8-11-5-4-10(2)15-14(11)18;1-9-3-4-10(13(17)14-9)7-8-19-12(16)6-5-11(15)18-2;1-8-2-3-9(12(17)13-8)6-7-18-11(16)5-4-10(14)15/h2-6,8-10H,1,7,11-13H2,(H,20,23);2-6,8-10H,1,7,11-12H2,(H,19,22);6-8H,1,5,9-10H2,2-4H3,(H,17,20);5-7,11H,3-4,8-10H2,1-2H3,(H,17,20);5-7,10H,3-4,8-9H2,1-2H3,(H,16,19);5-7H,2-4,8-9H2,1H3,(H,15,18);4-6H,1,3,7-8H2,2H3,(H,14,17);3-5H,1-2,6-7H2,(H,13,17)(H,14,15)/b2*10-9+;8-7+;3*7-6+;6-5+;5-4+
InChIKeyBVNBJIZSXANERH-ZGTNBZQFSA-N
XLogP11.15
TPSA664.60 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds47
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002372.50
LogP ≤ 511.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
CID 159477780
1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate
CID 158951208
4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate
CID 122463751
4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 159267106
4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
CID 159477781
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate
CID 91732291
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate
CID 69125293
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate
CID 134864361
bis[(2S)-2-(cyclohexyloxycarbonylamino)propyl] (E)-but-2-enedioate;bis[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (E)-but-2-enedioate;bis[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] (E)-but-2-enedioate;bis[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butyl] (E)-but-2-enedioate;bis[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butyl] (E)-but-2-enedioate;bis[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butyl] (E)-but-2-enedioate;bis[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butyl] (E)-but-2-enedioate;bis[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (E)-but-2-enedioate;bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (E)-but-2-enedioate;bis[(2S)-2-(phenoxycarbonylamino)propyl] (E)-but-2-enedioate;bis[(2S)-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;bis[(2S)-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate;bis[3-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate
CID 160778415
4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate
CID 54472095

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate (CID 157475310) is 4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate is C=C1CC=C(CCOC(=O)/C=C/C(=O)O)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OC(C)(C)C)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OC(C)C)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OC)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OCC(C)C)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OCC)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)OCc2ccccc2)C(=O)N1.C=C1CC=C(CCOC(=O)/C=C/C(=O)Oc2ccccc2)C(=O)N1.
What is the InChIKey of 4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate?
The InChIKey is BVNBJIZSXANERH-ZGTNBZQFSA-N. The full InChI is InChI=1S/C19H19NO5.C18H17NO5.2C16H21NO5.C15H19NO5.C14H17NO5.C13H15NO5.C12H13NO5/c1-14-7-8-16(19(23)20-14)11-12-24-17(21)9-10-18(22)25-13-15-5-3-2-4-6-15;1-13-7-8-14(18(22)19-13)11-12-23-16(20)9-10-17(21)24-15-5-3-2-4-6-15;1-11-5-6-12(15(20)17-11)9-10-21-13(18)7-8-14(19)22-16(2,3)4;1-11(2)10-22-15(19)7-6-14(18)21-9-8-13-5-4-12(3)17-16(13)20;1-10(2)21-14(18)7-6-13(17)20-9-8-12-5-4-11(3)16-15(12)19;1-3-19-12(16)6-7-13(17)20-9-8-11-5-4-10(2)15-14(11)18;1-9-3-4-10(13(17)14-9)7-8-19-12(16)6-5-11(15)18-2;1-8-2-3-9(12(17)13-8)6-7-18-11(16)5-4-10(14)15/h2-6,8-10H,1,7,11-13H2,(H,20,23);2-6,8-10H,1,7,11-12H2,(H,19,22);6-8H,1,5,9-10H2,2-4H3,(H,17,20);5-7,11H,3-4,8-10H2,1-2H3,(H,17,20);5-7,10H,3-4,8-9H2,1-2H3,(H,16,19);5-7H,2-4,8-9H2,1H3,(H,15,18);4-6H,1,3,7-8H2,2H3,(H,14,17);3-5H,1-2,6-7H2,(H,13,17)(H,14,15)/b2*10-9+;8-7+;3*7-6+;6-5+;5-4+.
What are the key properties of 4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate?
4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate has a molecular weight of 2372.50 g/mol, XLogP of 11.15, 47 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;4-O-tert-butyl 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate;(E)-4-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethoxy]-4-oxobut-2-enoic acid;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-phenyl (E)-but-2-enedioate;1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 157475310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).