[2-(2-acetyloxybenzoyl)oxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate;(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid;(E)-3-(4-aminophenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-[4-(2-oxopropanoyloxy)phenyl]prop-2-enoic acid;(E)-3-[4-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid

C96H84N2O34 — CID 158872644

IUPAC[2-(2-acetyloxybenzoyl)oxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate;(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid;(E)-3-(4-aminophenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-[4-(2-oxopropanoyloxy)phenyl]prop-2-enoic acid;(E)-3-[4-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid
SMILESCC(=O)C(=O)Oc1ccc(/C=C/C(=O)O)cc1.CC(=O)Oc1ccc(/C=C/C(=O)O)cc1.COC(=O)/C=C/c1ccc(OC(=O)c2ccccc2OC(C)=O)c(OC(=O)c2ccccc2OC(C)=O)c1.COc1cc(/C=C/C(=O)O)cc(OC)c1O.COc1cc(/C=C/C(=O)O)ccc1O.Nc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(OC(=O)c2cccnc2)cc1
InChIInChI=1S/C28H22O10.C15H11NO4.C12H10O5.C11H12O5.C11H10O4.C10H10O4.C9H9NO2/c1-17(29)35-22-10-6-4-8-20(22)27(32)37-24-14-12-19(13-15-26(31)34-3)16-25(24)38-28(33)21-9-5-7-11-23(21)36-18(2)30;17-14(18)8-5-11-3-6-13(7-4-11)20-15(19)12-2-1-9-16-10-12;1-8(13)12(16)17-10-5-2-9(3-6-10)4-7-11(14)15;1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14;1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;10-8-4-1-7(2-5-8)3-6-9(11)12/h4-16H,1-3H3;1-10H,(H,17,18);2-7H,1H3,(H,14,15);3-6,14H,1-2H3,(H,12,13);2-7H,1H3,(H,13,14);2-6,11H,1H3,(H,12,13);1-6H,10H2,(H,11,12)/b15-13+;8-5+;7-4+;4-3+;7-4+;5-3+;6-3+
InChIKeyJCAORUYKERRXLM-MSXBRHCKSA-N
MW1809.71 g/mol
LogP13.92
Rot. Bonds28

About [2-(2-acetyloxybenzoyl)oxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate;(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid;(E)-3-(4-aminophenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-[4-(2-oxopropanoyloxy)phenyl]prop-2-enoic acid;(E)-3-[4-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid

[2-(2-acetyloxybenzoyl)oxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate;(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid;(E)-3-(4-aminophenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-[4-(2-oxopropanoyloxy)phenyl]prop-2-enoic acid;(E)-3-[4-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid (PubChem CID 158872644) has the molecular formula C96H84N2O34 and a molecular weight of 1809.71 g/mol. Its IUPAC name is [2-(2-acetyloxybenzoyl)oxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate;(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid;(E)-3-(4-aminophenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-[4-(2-oxopropanoyloxy)phenyl]prop-2-enoic acid;(E)-3-[4-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name[2-(2-acetyloxybenzoyl)oxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate;(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid;(E)-3-(4-aminophenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-[4-(2-oxopropanoyloxy)phenyl]prop-2-enoic acid;(E)-3-[4-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid
PubChem CID158872644
Molecular FormulaC96H84N2O34
Molecular Weight1809.71 g/mol
Exact Mass1808.49
IUPAC Name[2-(2-acetyloxybenzoyl)oxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate;(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid;(E)-3-(4-aminophenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-[4-(2-oxopropanoyloxy)phenyl]prop-2-enoic acid;(E)-3-[4-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid
SMILESCC(=O)C(=O)Oc1ccc(/C=C/C(=O)O)cc1.CC(=O)Oc1ccc(/C=C/C(=O)O)cc1.COC(=O)/C=C/c1ccc(OC(=O)c2ccccc2OC(C)=O)c(OC(=O)c2ccccc2OC(C)=O)c1.COc1cc(/C=C/C(=O)O)cc(OC)c1O.COc1cc(/C=C/C(=O)O)ccc1O.Nc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(OC(=O)c2cccnc2)cc1
InChIInChI=1S/C28H22O10.C15H11NO4.C12H10O5.C11H12O5.C11H10O4.C10H10O4.C9H9NO2/c1-17(29)35-22-10-6-4-8-20(22)27(32)37-24-14-12-19(13-15-26(31)34-3)16-25(24)38-28(33)21-9-5-7-11-23(21)36-18(2)30;17-14(18)8-5-11-3-6-13(7-4-11)20-15(19)12-2-1-9-16-10-12;1-8(13)12(16)17-10-5-2-9(3-6-10)4-7-11(14)15;1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14;1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;10-8-4-1-7(2-5-8)3-6-9(11)12/h4-16H,1-3H3;1-10H,(H,17,18);2-7H,1H3,(H,14,15);3-6,14H,1-2H3,(H,12,13);2-7H,1H3,(H,13,14);2-6,11H,1H3,(H,12,13);1-6H,10H2,(H,11,12)/b15-13+;8-5+;7-4+;4-3+;7-4+;5-3+;6-3+
InChIKeyJCAORUYKERRXLM-MSXBRHCKSA-N
XLogP13.92
TPSA558.33 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds28
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001809.71
LogP ≤ 513.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(2-acetyloxybenzoyl)oxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate;(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid;(E)-3-(4-aminophenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-[4-(2-oxopropanoyloxy)phenyl]prop-2-enoic acid;(E)-3-[4-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
CID 101005209
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl nicotinate
CID 5464503
Thelephantin N
CID 21577386
[4-[(E)-3-[2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 137650044
2-[2-[6-[2-(3,4-Dimethoxyphenyl)ethoxy]pyridine-3-carbonyl]-5-methoxyphenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
CID 68911262
[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 6-fluoropyridine-3-carboxylate
CID 156430193
[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 6-(trifluoromethyl)pyridine-3-carboxylate
CID 156430194
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid)
CID 139144769
(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;pyridine-3-carboxylic acid
CID 139144770
2-(3,4-Dihydroxyphenyl)-3,7-dihydroxychromen-4-one;pyridine-3-carboxamide
CID 139199259
[4-[3,7-Dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 20522563
[4-[3-Methyl-4-[4-[2,4,5-tris(hydroxymethyl)benzoyl]oxybenzoyl]oxyphenyl]phenyl] 6-(2,4,5-trimethoxybenzoyl)oxypyridine-3-carboxylate
CID 58282474

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetyloxybenzoyl)oxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate;(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid;(E)-3-(4-aminophenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-[4-(2-oxopropanoyloxy)phenyl]prop-2-enoic acid;(E)-3-[4-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid?
The IUPAC name of [2-(2-acetyloxybenzoyl)oxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate;(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid;(E)-3-(4-aminophenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-[4-(2-oxopropanoyloxy)phenyl]prop-2-enoic acid;(E)-3-[4-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid (CID 158872644) is [2-(2-acetyloxybenzoyl)oxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate;(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid;(E)-3-(4-aminophenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-[4-(2-oxopropanoyloxy)phenyl]prop-2-enoic acid;(E)-3-[4-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for [2-(2-acetyloxybenzoyl)oxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate;(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid;(E)-3-(4-aminophenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-[4-(2-oxopropanoyloxy)phenyl]prop-2-enoic acid;(E)-3-[4-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for [2-(2-acetyloxybenzoyl)oxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate;(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid;(E)-3-(4-aminophenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-[4-(2-oxopropanoyloxy)phenyl]prop-2-enoic acid;(E)-3-[4-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid is CC(=O)C(=O)Oc1ccc(/C=C/C(=O)O)cc1.CC(=O)Oc1ccc(/C=C/C(=O)O)cc1.COC(=O)/C=C/c1ccc(OC(=O)c2ccccc2OC(C)=O)c(OC(=O)c2ccccc2OC(C)=O)c1.COc1cc(/C=C/C(=O)O)cc(OC)c1O.COc1cc(/C=C/C(=O)O)ccc1O.Nc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(OC(=O)c2cccnc2)cc1.
What is the InChIKey of [2-(2-acetyloxybenzoyl)oxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate;(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid;(E)-3-(4-aminophenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-[4-(2-oxopropanoyloxy)phenyl]prop-2-enoic acid;(E)-3-[4-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid?
The InChIKey is JCAORUYKERRXLM-MSXBRHCKSA-N. The full InChI is InChI=1S/C28H22O10.C15H11NO4.C12H10O5.C11H12O5.C11H10O4.C10H10O4.C9H9NO2/c1-17(29)35-22-10-6-4-8-20(22)27(32)37-24-14-12-19(13-15-26(31)34-3)16-25(24)38-28(33)21-9-5-7-11-23(21)36-18(2)30;17-14(18)8-5-11-3-6-13(7-4-11)20-15(19)12-2-1-9-16-10-12;1-8(13)12(16)17-10-5-2-9(3-6-10)4-7-11(14)15;1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14;1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;10-8-4-1-7(2-5-8)3-6-9(11)12/h4-16H,1-3H3;1-10H,(H,17,18);2-7H,1H3,(H,14,15);3-6,14H,1-2H3,(H,12,13);2-7H,1H3,(H,13,14);2-6,11H,1H3,(H,12,13);1-6H,10H2,(H,11,12)/b15-13+;8-5+;7-4+;4-3+;7-4+;5-3+;6-3+.
What are the key properties of [2-(2-acetyloxybenzoyl)oxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate;(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid;(E)-3-(4-aminophenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-[4-(2-oxopropanoyloxy)phenyl]prop-2-enoic acid;(E)-3-[4-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid?
[2-(2-acetyloxybenzoyl)oxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate;(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid;(E)-3-(4-aminophenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-[4-(2-oxopropanoyloxy)phenyl]prop-2-enoic acid;(E)-3-[4-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid has a molecular weight of 1809.71 g/mol, XLogP of 13.92, 28 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetyloxybenzoyl)oxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate;(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid;(E)-3-(4-aminophenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-[4-(2-oxopropanoyloxy)phenyl]prop-2-enoic acid;(E)-3-[4-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 158872644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).