methyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate

C131H117NO35S — CID 158447775

IUPACmethyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate
SMILESC=CCOC(=O)C(=O)/C=C/C(C)C.C=CCOC(=O)C(=O)/C=C/c1ccc(C(=O)OC)cc1.C=CCOC(=O)C(=O)/C=C/c1ccc2c(c1)Cc1ccccc1-2.C=CCOC(=O)C(=O)/C=C/c1ccc2c(c1)OCO2.C=CCOC(=O)C(=O)/C=C/c1ccccc1.C=CCOC(=O)C(=O)/C=C/c1ccsc1.C=CCOC(=O)C(=O)/C=C/c1cn(C(C)=O)c2ccccc12.C=CCOC(=O)C(=O)/C=C/c1coc2ccccc12.C=CCOC(=O)C(=O)/C=C/c1coc2ccccc2c1=O
InChIInChI=1S/C20H16O3.C17H15NO4.C16H12O5.C15H14O5.C15H12O4.C14H12O5.C13H12O3.C11H10O3S.C10H14O3/c1-2-11-23-20(22)19(21)10-8-14-7-9-18-16(12-14)13-15-5-3-4-6-17(15)18;1-3-10-22-17(21)16(20)9-8-13-11-18(12(2)19)15-7-5-4-6-14(13)15;1-2-9-20-16(19)13(17)8-7-11-10-21-14-6-4-3-5-12(14)15(11)18;1-3-10-20-15(18)13(16)9-6-11-4-7-12(8-5-11)14(17)19-2;1-2-9-18-15(17)13(16)8-7-11-10-19-14-6-4-3-5-12(11)14;1-2-7-17-14(16)11(15)5-3-10-4-6-12-13(8-10)19-9-18-12;1-2-10-16-13(15)12(14)9-8-11-6-4-3-5-7-11;1-2-6-14-11(13)10(12)4-3-9-5-7-15-8-9;1-4-7-13-10(12)9(11)6-5-8(2)3/h2-10,12H,1,11,13H2;3-9,11H,1,10H2,2H3;2-8,10H,1,9H2;3-9H,1,10H2,2H3;2-8,10H,1,9H2;2-6,8H,1,7,9H2;2-9H,1,10H2;2-5,7-8H,1,6H2;4-6,8H,1,7H2,2-3H3/b10-8+;9-8+;8-7+;9-6+;8-7+;5-3+;9-8+;4-3+;6-5+
InChIKeyHDPFQMUCQZUIFU-IXMJBHBJSA-N
MW2297.42 g/mol
LogP20.10
Rot. Bonds46

About methyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate

methyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate (PubChem CID 158447775) has the molecular formula C131H117NO35S and a molecular weight of 2297.42 g/mol. Its IUPAC name is methyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate
PubChem CID158447775
Molecular FormulaC131H117NO35S
Molecular Weight2297.42 g/mol
Exact Mass2295.71
IUPAC Namemethyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate
SMILESC=CCOC(=O)C(=O)/C=C/C(C)C.C=CCOC(=O)C(=O)/C=C/c1ccc(C(=O)OC)cc1.C=CCOC(=O)C(=O)/C=C/c1ccc2c(c1)Cc1ccccc1-2.C=CCOC(=O)C(=O)/C=C/c1ccc2c(c1)OCO2.C=CCOC(=O)C(=O)/C=C/c1ccccc1.C=CCOC(=O)C(=O)/C=C/c1ccsc1.C=CCOC(=O)C(=O)/C=C/c1cn(C(C)=O)c2ccccc12.C=CCOC(=O)C(=O)/C=C/c1coc2ccccc12.C=CCOC(=O)C(=O)/C=C/c1coc2ccccc2c1=O
InChIInChI=1S/C20H16O3.C17H15NO4.C16H12O5.C15H14O5.C15H12O4.C14H12O5.C13H12O3.C11H10O3S.C10H14O3/c1-2-11-23-20(22)19(21)10-8-14-7-9-18-16(12-14)13-15-5-3-4-6-17(15)18;1-3-10-22-17(21)16(20)9-8-13-11-18(12(2)19)15-7-5-4-6-14(13)15;1-2-9-20-16(19)13(17)8-7-11-10-21-14-6-4-3-5-12(14)15(11)18;1-3-10-20-15(18)13(16)9-6-11-4-7-12(8-5-11)14(17)19-2;1-2-9-18-15(17)13(16)8-7-11-10-19-14-6-4-3-5-12(11)14;1-2-7-17-14(16)11(15)5-3-10-4-6-12-13(8-10)19-9-18-12;1-2-10-16-13(15)12(14)9-8-11-6-4-3-5-7-11;1-2-6-14-11(13)10(12)4-3-9-5-7-15-8-9;1-4-7-13-10(12)9(11)6-5-8(2)3/h2-10,12H,1,11,13H2;3-9,11H,1,10H2,2H3;2-8,10H,1,9H2;3-9H,1,10H2,2H3;2-8,10H,1,9H2;2-6,8H,1,7,9H2;2-9H,1,10H2;2-5,7-8H,1,6H2;4-6,8H,1,7H2,2-3H3/b10-8+;9-8+;8-7+;9-6+;8-7+;5-3+;9-8+;4-3+;6-5+
InChIKeyHDPFQMUCQZUIFU-IXMJBHBJSA-N
XLogP20.10
TPSA500.44 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds46
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002297.42
LogP ≤ 520.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate with MolForge

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Launch Full Analysis

Related Compounds

1-benzofuran;4-tert-butyl-1,3-benzodioxole;7-tert-butyl-1-benzothiophene;8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indole;2H-chromene;bis(2,2-dimethylpropane)
CID 157698485
methyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate
CID 157922585
1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1,3-benzodioxole;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzothiophene;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide
CID 158089327
cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene
CID 159733813
cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;3-propan-2-ylthiophene
CID 160216751
1,2-Dimethylindole;1,3-dimethylindole;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;3-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-2,3-dihydro-1,4-benzodioxine
CID 160397229
1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1H-indene
CID 160411003
ethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene
CID 160551640
1-Methoxy-4-methylbenzene;3-methyl-1-benzothiophene;4-methyldibenzofuran;4-methyldibenzothiophene;3-methylfuran;9-(4-methylphenyl)carbazole;3-methyl-1-phenylindole;3-methylthiophene;toluene;2,9,9-trimethylfluorene
CID 161433586
4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;5-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;6-propan-2-ylquinoline
CID 161609625
cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;3-propan-2-ylthiophene
CID 161916959
cumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane
CID 162190762

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate?
The IUPAC name of methyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate (CID 158447775) is methyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate.
What is the SMILES notation for methyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate?
The canonical SMILES for methyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate is C=CCOC(=O)C(=O)/C=C/C(C)C.C=CCOC(=O)C(=O)/C=C/c1ccc(C(=O)OC)cc1.C=CCOC(=O)C(=O)/C=C/c1ccc2c(c1)Cc1ccccc1-2.C=CCOC(=O)C(=O)/C=C/c1ccc2c(c1)OCO2.C=CCOC(=O)C(=O)/C=C/c1ccccc1.C=CCOC(=O)C(=O)/C=C/c1ccsc1.C=CCOC(=O)C(=O)/C=C/c1cn(C(C)=O)c2ccccc12.C=CCOC(=O)C(=O)/C=C/c1coc2ccccc12.C=CCOC(=O)C(=O)/C=C/c1coc2ccccc2c1=O.
What is the InChIKey of methyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate?
The InChIKey is HDPFQMUCQZUIFU-IXMJBHBJSA-N. The full InChI is InChI=1S/C20H16O3.C17H15NO4.C16H12O5.C15H14O5.C15H12O4.C14H12O5.C13H12O3.C11H10O3S.C10H14O3/c1-2-11-23-20(22)19(21)10-8-14-7-9-18-16(12-14)13-15-5-3-4-6-17(15)18;1-3-10-22-17(21)16(20)9-8-13-11-18(12(2)19)15-7-5-4-6-14(13)15;1-2-9-20-16(19)13(17)8-7-11-10-21-14-6-4-3-5-12(14)15(11)18;1-3-10-20-15(18)13(16)9-6-11-4-7-12(8-5-11)14(17)19-2;1-2-9-18-15(17)13(16)8-7-11-10-19-14-6-4-3-5-12(11)14;1-2-7-17-14(16)11(15)5-3-10-4-6-12-13(8-10)19-9-18-12;1-2-10-16-13(15)12(14)9-8-11-6-4-3-5-7-11;1-2-6-14-11(13)10(12)4-3-9-5-7-15-8-9;1-4-7-13-10(12)9(11)6-5-8(2)3/h2-10,12H,1,11,13H2;3-9,11H,1,10H2,2H3;2-8,10H,1,9H2;3-9H,1,10H2,2H3;2-8,10H,1,9H2;2-6,8H,1,7,9H2;2-9H,1,10H2;2-5,7-8H,1,6H2;4-6,8H,1,7H2,2-3H3/b10-8+;9-8+;8-7+;9-6+;8-7+;5-3+;9-8+;4-3+;6-5+.
What are the key properties of methyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate?
methyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate has a molecular weight of 2297.42 g/mol, XLogP of 20.10, 46 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate is sourced from PubChem (CID 158447775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).