diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol

C47H74N2O19S — CID 161218136

IUPACdiethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol
SMILESC.C.CCOC(=O)CCC(C(C)=O)C(=O)OCC.CCOC(=O)CCc1c(C)c2cc(OCCN3CCOCC3)c(O)cc2oc1=O.CS(=O)(=O)O.Oc1ccc(OCCN2CCOCC2)c(O)c1
InChIInChI=1S/C21H27NO7.C12H17NO4.C11H18O5.CH4O3S.2CH4/c1-3-27-20(24)5-4-15-14(2)16-12-19(17(23)13-18(16)29-21(15)25)28-11-8-22-6-9-26-10-7-22;14-10-1-2-12(11(15)9-10)17-8-5-13-3-6-16-7-4-13;1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2;1-5(2,3)4;;/h12-13,23H,3-11H2,1-2H3;1-2,9,14-15H,3-8H2;9H,4-7H2,1-3H3;1H3,(H,2,3,4);2*1H4
InChIKeyOGPMIXXILZOZKK-UHFFFAOYSA-N
MW1003.17 g/mol
LogP4.70
Rot. Bonds19

About diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol

diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol (PubChem CID 161218136) has the molecular formula C47H74N2O19S and a molecular weight of 1003.17 g/mol. Its IUPAC name is diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol.

Molecular Properties

Compound Namediethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol
PubChem CID161218136
Molecular FormulaC47H74N2O19S
Molecular Weight1003.17 g/mol
Exact Mass1002.46
IUPAC Namediethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol
SMILESC.C.CCOC(=O)CCC(C(C)=O)C(=O)OCC.CCOC(=O)CCc1c(C)c2cc(OCCN3CCOCC3)c(O)cc2oc1=O.CS(=O)(=O)O.Oc1ccc(OCCN2CCOCC2)c(O)c1
InChIInChI=1S/C21H27NO7.C12H17NO4.C11H18O5.CH4O3S.2CH4/c1-3-27-20(24)5-4-15-14(2)16-12-19(17(23)13-18(16)29-21(15)25)28-11-8-22-6-9-26-10-7-22;14-10-1-2-12(11(15)9-10)17-8-5-13-3-6-16-7-4-13;1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2;1-5(2,3)4;;/h12-13,23H,3-11H2,1-2H3;1-2,9,14-15H,3-8H2;9H,4-7H2,1-3H3;1H3,(H,2,3,4);2*1H4
InChIKeyOGPMIXXILZOZKK-UHFFFAOYSA-N
XLogP4.70
TPSA284.64 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.17
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol with MolForge

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Related Compounds

diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol
CID 158824525
ethyl 3-[6-[acetyl(methyl)amino]-7-hydroxy-4-methyl-2-oxochromen-3-yl]propanoate;ethyl 3-[7-hydroxy-4-methyl-6-(methylamino)-2-oxochromen-3-yl]propanoate;methane
CID 161409889
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 6228876
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
ethyl 3-[3-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methoxy]phenyl]propanoate
CID 23136279
ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 5417098
3-methyl-2-(2-morpholin-4-ylethoxy)-4-propoxybenzaldehyde
CID 71420401
ethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane
CID 159885539
1-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]ethanone
CID 82064195
ethyl 3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 69299982
7-hydroxy-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-phenylchromen-2-one
CID 10182867
ethyl 2-amino-4-(2-methoxyethoxy)-5-(2-morpholin-4-ylethoxy)benzoate
CID 11079114

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol?
The IUPAC name of diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol (CID 161218136) is diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol.
What is the SMILES notation for diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol?
The canonical SMILES for diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol is C.C.CCOC(=O)CCC(C(C)=O)C(=O)OCC.CCOC(=O)CCc1c(C)c2cc(OCCN3CCOCC3)c(O)cc2oc1=O.CS(=O)(=O)O.Oc1ccc(OCCN2CCOCC2)c(O)c1.
What is the InChIKey of diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol?
The InChIKey is OGPMIXXILZOZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO7.C12H17NO4.C11H18O5.CH4O3S.2CH4/c1-3-27-20(24)5-4-15-14(2)16-12-19(17(23)13-18(16)29-21(15)25)28-11-8-22-6-9-26-10-7-22;14-10-1-2-12(11(15)9-10)17-8-5-13-3-6-16-7-4-13;1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2;1-5(2,3)4;;/h12-13,23H,3-11H2,1-2H3;1-2,9,14-15H,3-8H2;9H,4-7H2,1-3H3;1H3,(H,2,3,4);2*1H4.
What are the key properties of diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol?
diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol has a molecular weight of 1003.17 g/mol, XLogP of 4.70, 19 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol is sourced from PubChem (CID 161218136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).