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

C137H107N3O33 — CID 157489608

IUPAC3-(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
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1C.CC(=O)Oc1ccc2c(=O)c(-c3ccccn3)coc2c1.CCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O.CCCc1cc2c(=O)c(-c3ccccn3)coc2cc1O.CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O.COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC.NC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1.O=c1c(-c2ccccc2)coc2cc(O)ccc12
InChIInChI=1S/C19H16O5.C18H14O5.C18H14O4.C17H13NO4.C17H15NO3.C17H14O5.C16H11NO4.C15H10O3/c1-2-3-12-6-13-17(8-15(12)20)22-9-14(19(13)21)11-4-5-16-18(7-11)24-10-23-16;1-2-10-5-12-16(7-14(10)19)21-8-13(18(12)20)11-3-4-15-17(6-11)23-9-22-15;1-11-16(22-12(2)19)9-8-14-17(20)15(10-21-18(11)14)13-6-4-3-5-7-13;18-16(19)10-21-12-6-7-13-15(8-12)22-9-14(17(13)20)11-4-2-1-3-5-11;1-2-5-11-8-12-16(9-15(11)19)21-10-13(17(12)20)14-6-3-4-7-18-14;1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19;1-10(18)21-11-5-6-12-15(8-11)20-9-13(16(12)19)14-4-2-3-7-17-14;16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h4-9,20H,2-3,10H2,1H3;3-8,19H,2,9H2,1H3;3-10H,1-2H3;1-9H,10H2,(H2,18,19);3-4,6-10,19H,2,5H2,1H3;3-9,18H,1-2H3;2-9H,1H3;1-9,16H
InChIKeyBXCQHBROCFKANU-UHFFFAOYSA-N
MW2323.35 g/mol
LogP25.96
Rot. Bonds20

About 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

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 (PubChem CID 157489608) has the molecular formula C137H107N3O33 and a molecular weight of 2323.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID157489608
Molecular FormulaC137H107N3O33
Molecular Weight2323.35 g/mol
Exact Mass2321.68
IUPAC Name3-(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
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1C.CC(=O)Oc1ccc2c(=O)c(-c3ccccn3)coc2c1.CCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O.CCCc1cc2c(=O)c(-c3ccccn3)coc2cc1O.CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O.COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC.NC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1.O=c1c(-c2ccccc2)coc2cc(O)ccc12
InChIInChI=1S/C19H16O5.C18H14O5.C18H14O4.C17H13NO4.C17H15NO3.C17H14O5.C16H11NO4.C15H10O3/c1-2-3-12-6-13-17(8-15(12)20)22-9-14(19(13)21)11-4-5-16-18(7-11)24-10-23-16;1-2-10-5-12-16(7-14(10)19)21-8-13(18(12)20)11-3-4-15-17(6-11)23-9-22-15;1-11-16(22-12(2)19)9-8-14-17(20)15(10-21-18(11)14)13-6-4-3-5-7-13;18-16(19)10-21-12-6-7-13-15(8-12)22-9-14(17(13)20)11-4-2-1-3-5-11;1-2-5-11-8-12-16(9-15(11)19)21-10-13(17(12)20)14-6-3-4-7-18-14;1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19;1-10(18)21-11-5-6-12-15(8-11)20-9-13(16(12)19)14-4-2-3-7-17-14;16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h4-9,20H,2-3,10H2,1H3;3-8,19H,2,9H2,1H3;3-10H,1-2H3;1-9H,10H2,(H2,18,19);3-4,6-10,19H,2,5H2,1H3;3-9,18H,1-2H3;2-9H,1H3;1-9,16H
InChIKeyBXCQHBROCFKANU-UHFFFAOYSA-N
XLogP25.96
TPSA528.91 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds20
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002323.35
LogP ≤ 525.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 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 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
4-[(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]butyl (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 162647408
(2z)-2-(1,3-Benzodioxol-5-ylmethylidene)-6-hydroxy-7-methyl-5-{[(2s)-2-(pyridin-3-yl)piperidin-1-yl]methyl}-1-benzofuran-3(2h)-one
CID 137797640
Berberine tannate
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4-(3-Carboxybut-2-enyl)-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid;1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;hydrochloride
CID 117592982
1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;5-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid;hydrochloride
CID 117595226
1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;3-methoxy-2-propan-2-ylfuro[3,2-g]chromen-7-one;hydrochloride
CID 117595297
(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
[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
4-methyl-7-(3-methylbut-2-enoxy)-8-[(E)-3-phenylprop-2-enoyl]chromen-2-one;4-methyl-7-(3-methylbut-2-enoxy)-8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one;4-methyl-7-(2-methylprop-2-enoxy)-8-[(E)-3-phenylprop-2-enoyl]chromen-2-one;4-methyl-7-(2-methylprop-1-enoxy)-8-(3-pyridin-3-ylprop-2-enoyl)chromen-2-one;4-methyl-7-(2-methylprop-2-enoxy)-8-[(E)-3-pyridin-3-ylprop-2-enoyl]chromen-2-one
CID 158580479
[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
2-hydroxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(2-pyridin-2-ylethyl)benzamide;[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]phenyl] acetate;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(2-pyridin-2-ylethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 158948978

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1C.CC(=O)Oc1ccc2c(=O)c(-c3ccccn3)coc2c1.CCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O.CCCc1cc2c(=O)c(-c3ccccn3)coc2cc1O.CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O.COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC.NC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1.O=c1c(-c2ccccc2)coc2cc(O)ccc12.
What is the InChIKey of 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?
The InChIKey is BXCQHBROCFKANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5.C18H14O5.C18H14O4.C17H13NO4.C17H15NO3.C17H14O5.C16H11NO4.C15H10O3/c1-2-3-12-6-13-17(8-15(12)20)22-9-14(19(13)21)11-4-5-16-18(7-11)24-10-23-16;1-2-10-5-12-16(7-14(10)19)21-8-13(18(12)20)11-3-4-15-17(6-11)23-9-22-15;1-11-16(22-12(2)19)9-8-14-17(20)15(10-21-18(11)14)13-6-4-3-5-7-13;18-16(19)10-21-12-6-7-13-15(8-12)22-9-14(17(13)20)11-4-2-1-3-5-11;1-2-5-11-8-12-16(9-15(11)19)21-10-13(17(12)20)14-6-3-4-7-18-14;1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19;1-10(18)21-11-5-6-12-15(8-11)20-9-13(16(12)19)14-4-2-3-7-17-14;16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h4-9,20H,2-3,10H2,1H3;3-8,19H,2,9H2,1H3;3-10H,1-2H3;1-9H,10H2,(H2,18,19);3-4,6-10,19H,2,5H2,1H3;3-9,18H,1-2H3;2-9H,1H3;1-9,16H.
What are the key properties of 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?
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 has a molecular weight of 2323.35 g/mol, XLogP of 25.96, 20 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157489608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).