[3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate

C141H110N2O35S — CID 158079857

IUPAC[3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccc(C)cc3)coc2c1.CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OS(C)(=O)=O.CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1OC(C)=O.COc1ccc(-c2coc3c(C)c(O)ccc3c2=O)cc1.COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1.COc1ccc2c(=O)c(-c3ccc(C)cc3)coc2c1.O=c1c(-c2ccc3ccccc3n2)coc2cc(O)cc(O)c12.O=c1c(-c2ccccn2)coc2cc(O)ccc12
InChIInChI=1S/C21H20O7S.C20H16O6.C18H11NO4.C18H14O4.C17H14O4.C17H14O3.C16H12O4.C14H9NO3/c1-3-4-14-9-15-19(11-18(14)28-29(2,23)24)27-12-16(21(15)22)13-5-6-17-20(10-13)26-8-7-25-17;1-3-12-6-14-18(8-17(12)26-11(2)21)23-9-15(20(14)22)13-4-5-16-19(7-13)25-10-24-16;20-11-7-15(21)17-16(8-11)23-9-12(18(17)22)14-6-5-10-3-1-2-4-13(10)19-14;1-11-3-5-13(6-4-11)16-10-21-17-9-14(22-12(2)19)7-8-15(17)18(16)20;1-10-15(18)8-7-13-16(19)14(9-21-17(10)13)11-3-5-12(20-2)6-4-11;1-11-3-5-12(6-4-11)15-10-20-16-9-13(19-2)7-8-14(16)17(15)18;1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18;16-9-4-5-10-13(7-9)18-8-11(14(10)17)12-3-1-2-6-15-12/h5-6,9-12H,3-4,7-8H2,1-2H3;4-9H,3,10H2,1-2H3;1-9,20-21H;3-10H,1-2H3;3-9,18H,1-2H3;3-10H,1-2H3;2-9,17H,1H3;1-8,16H
InChIKeyFMUYEYFGVTWNDN-UHFFFAOYSA-N
MW2424.48 g/mol
LogP27.31
Rot. Bonds18

About [3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate

[3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate (PubChem CID 158079857) has the molecular formula C141H110N2O35S and a molecular weight of 2424.48 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate
PubChem CID158079857
Molecular FormulaC141H110N2O35S
Molecular Weight2424.48 g/mol
Exact Mass2422.66
IUPAC Name[3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccc(C)cc3)coc2c1.CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OS(C)(=O)=O.CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1OC(C)=O.COc1ccc(-c2coc3c(C)c(O)ccc3c2=O)cc1.COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1.COc1ccc2c(=O)c(-c3ccc(C)cc3)coc2c1.O=c1c(-c2ccc3ccccc3n2)coc2cc(O)cc(O)c12.O=c1c(-c2ccccn2)coc2cc(O)ccc12
InChIInChI=1S/C21H20O7S.C20H16O6.C18H11NO4.C18H14O4.C17H14O4.C17H14O3.C16H12O4.C14H9NO3/c1-3-4-14-9-15-19(11-18(14)28-29(2,23)24)27-12-16(21(15)22)13-5-6-17-20(10-13)26-8-7-25-17;1-3-12-6-14-18(8-17(12)26-11(2)21)23-9-15(20(14)22)13-4-5-16-19(7-13)25-10-24-16;20-11-7-15(21)17-16(8-11)23-9-12(18(17)22)14-6-5-10-3-1-2-4-13(10)19-14;1-11-3-5-13(6-4-11)16-10-21-17-9-14(22-12(2)19)7-8-15(17)18(16)20;1-10-15(18)8-7-13-16(19)14(9-21-17(10)13)11-3-5-12(20-2)6-4-11;1-11-3-5-12(6-4-11)15-10-20-16-9-13(19-2)7-8-14(16)17(15)18;1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18;16-9-4-5-10-13(7-9)18-8-11(14(10)17)12-3-1-2-6-15-12/h5-6,9-12H,3-4,7-8H2,1-2H3;4-9H,3,10H2,1-2H3;1-9,20-21H;3-10H,1-2H3;3-9,18H,1-2H3;3-10H,1-2H3;2-9,17H,1H3;1-8,16H
InChIKeyFMUYEYFGVTWNDN-UHFFFAOYSA-N
XLogP27.31
TPSA529.19 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds18
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002424.48
LogP ≤ 527.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate with MolForge

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Related Compounds

5,7-Dihydroxy-6-[6-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]hexoxy]-2-phenylchromen-4-one
CID 137644293
Berberine tannate
CID 167713232
3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;hydrochloride
CID 117593337
1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;5-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid;hydrochloride
CID 117595226
(Z)-2-(3-hydroxy-4-methoxybenzylidene)-9-(quinolin-4-yl)-8,9-dihydro-2H-furo[2,3-f]chromene-3,7-dione [M+H]+
CID 178244401
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 49854706
2-(3-Cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-quinolin-4-ylethoxy)chromen-4-one
CID 54375977
16,17-Dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;1,3,6,7-tetrahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 75306192
Mangiferin berberine
CID 86664118
Sodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-lambda6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide
CID 157334239
3-(1,3-Benzodioxol-5-yl)-6-ethyl-7-hydroxychromen-4-one;3-(1,3-benzodioxol-5-yl)-7-hydroxy-6-propylchromen-4-one;3-(3,4-dimethoxyphenyl)-7-hydroxychromen-4-one;7-hydroxy-3-phenylchromen-4-one;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(8-methyl-4-oxo-3-phenylchromen-7-yl) acetate;2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide;(4-oxo-3-pyridin-2-ylchromen-7-yl) acetate
CID 157489608
2,3-Dihydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene
CID 158286518

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate (CID 158079857) is [3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2c(=O)c(-c3ccc(C)cc3)coc2c1.CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OS(C)(=O)=O.CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1OC(C)=O.COc1ccc(-c2coc3c(C)c(O)ccc3c2=O)cc1.COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1.COc1ccc2c(=O)c(-c3ccc(C)cc3)coc2c1.O=c1c(-c2ccc3ccccc3n2)coc2cc(O)cc(O)c12.O=c1c(-c2ccccn2)coc2cc(O)ccc12.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate?
The InChIKey is FMUYEYFGVTWNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7S.C20H16O6.C18H11NO4.C18H14O4.C17H14O4.C17H14O3.C16H12O4.C14H9NO3/c1-3-4-14-9-15-19(11-18(14)28-29(2,23)24)27-12-16(21(15)22)13-5-6-17-20(10-13)26-8-7-25-17;1-3-12-6-14-18(8-17(12)26-11(2)21)23-9-15(20(14)22)13-4-5-16-19(7-13)25-10-24-16;20-11-7-15(21)17-16(8-11)23-9-12(18(17)22)14-6-5-10-3-1-2-4-13(10)19-14;1-11-3-5-13(6-4-11)16-10-21-17-9-14(22-12(2)19)7-8-15(17)18(16)20;1-10-15(18)8-7-13-16(19)14(9-21-17(10)13)11-3-5-12(20-2)6-4-11;1-11-3-5-12(6-4-11)15-10-20-16-9-13(19-2)7-8-14(16)17(15)18;1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18;16-9-4-5-10-13(7-9)18-8-11(14(10)17)12-3-1-2-6-15-12/h5-6,9-12H,3-4,7-8H2,1-2H3;4-9H,3,10H2,1-2H3;1-9,20-21H;3-10H,1-2H3;3-9,18H,1-2H3;3-10H,1-2H3;2-9,17H,1H3;1-8,16H.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate?
[3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate has a molecular weight of 2424.48 g/mol, XLogP of 27.31, 18 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 158079857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).