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

C36H48N2O11 — CID 161409889

IUPACethyl 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
SMILESC.C.CCOC(=O)CCc1c(C)c2cc(N(C)C(C)=O)c(O)cc2oc1=O.CCOC(=O)CCc1c(C)c2cc(NC)c(O)cc2oc1=O
InChIInChI=1S/C18H21NO6.C16H19NO5.2CH4/c1-5-24-17(22)7-6-12-10(2)13-8-14(19(4)11(3)20)15(21)9-16(13)25-18(12)23;1-4-21-15(19)6-5-10-9(2)11-7-12(17-3)13(18)8-14(11)22-16(10)20;;/h8-9,21H,5-7H2,1-4H3;7-8,17-18H,4-6H2,1-3H3;2*1H4
InChIKeyVVIDARUUMYGEJL-UHFFFAOYSA-N
MW684.78 g/mol
LogP5.90
Rot. Bonds10

About 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

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 (PubChem CID 161409889) has the molecular formula C36H48N2O11 and a molecular weight of 684.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID161409889
Molecular FormulaC36H48N2O11
Molecular Weight684.78 g/mol
Exact Mass684.33
IUPAC Nameethyl 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
SMILESC.C.CCOC(=O)CCc1c(C)c2cc(N(C)C(C)=O)c(O)cc2oc1=O.CCOC(=O)CCc1c(C)c2cc(NC)c(O)cc2oc1=O
InChIInChI=1S/C18H21NO6.C16H19NO5.2CH4/c1-5-24-17(22)7-6-12-10(2)13-8-14(19(4)11(3)20)15(21)9-16(13)25-18(12)23;1-4-21-15(19)6-5-10-9(2)11-7-12(17-3)13(18)8-14(11)22-16(10)20;;/h8-9,21H,5-7H2,1-4H3;7-8,17-18H,4-6H2,1-3H3;2*1H4
InChIKeyVVIDARUUMYGEJL-UHFFFAOYSA-N
XLogP5.90
TPSA185.82 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.78
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 5417098
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
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
3,6-diethyl-7-hydroxy-4-methylchromen-2-one
CID 5348013
ethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate
CID 142882125
3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one
CID 19927645
ethyl 3-(5-hydroxy-6-methoxy-2-methyl-1-benzofuran-3-yl)propanoate
CID 45271515
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
ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate
CID 666172
6-hydroxy-4,7-dimethyl-3-propylchromen-2-one
CID 3066744
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate
CID 46689733

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CCOC(=O)CCc1c(C)c2cc(N(C)C(C)=O)c(O)cc2oc1=O.CCOC(=O)CCc1c(C)c2cc(NC)c(O)cc2oc1=O.
What is the InChIKey of 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?
The InChIKey is VVIDARUUMYGEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6.C16H19NO5.2CH4/c1-5-24-17(22)7-6-12-10(2)13-8-14(19(4)11(3)20)15(21)9-16(13)25-18(12)23;1-4-21-15(19)6-5-10-9(2)11-7-12(17-3)13(18)8-14(11)22-16(10)20;;/h8-9,21H,5-7H2,1-4H3;7-8,17-18H,4-6H2,1-3H3;2*1H4.
What are the key properties of 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?
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 has a molecular weight of 684.78 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161409889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).