ethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane

C32H38O9 — CID 159885539

IUPACethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane
SMILESC.CCOC(=O)CCc1c(C)oc2cc(C)ccc2c1=O.CCOC(=O)CCc1c(C)oc2cc(O)ccc2c1=O
InChIInChI=1S/C16H18O4.C15H16O5.CH4/c1-4-19-15(17)8-7-12-11(3)20-14-9-10(2)5-6-13(14)16(12)18;1-3-19-14(17)7-6-11-9(2)20-13-8-10(16)4-5-12(13)15(11)18;/h5-6,9H,4,7-8H2,1-3H3;4-5,8,16H,3,6-7H2,1-2H3;1H4
InChIKeyNUBYOLBUDSHPME-UHFFFAOYSA-N
MW566.65 g/mol
LogP5.84
Rot. Bonds8

About ethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane

ethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane (PubChem CID 159885539) has the molecular formula C32H38O9 and a molecular weight of 566.65 g/mol. Its IUPAC name is ethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane.

Molecular Properties

Compound Nameethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane
PubChem CID159885539
Molecular FormulaC32H38O9
Molecular Weight566.65 g/mol
Exact Mass566.25
IUPAC Nameethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane
SMILESC.CCOC(=O)CCc1c(C)oc2cc(C)ccc2c1=O.CCOC(=O)CCc1c(C)oc2cc(O)ccc2c1=O
InChIInChI=1S/C16H18O4.C15H16O5.CH4/c1-4-19-15(17)8-7-12-11(3)20-14-9-10(2)5-6-13(14)16(12)18;1-3-19-14(17)7-6-11-9(2)20-13-8-10(16)4-5-12(13)15(11)18;/h5-6,9H,4,7-8H2,1-3H3;4-5,8,16H,3,6-7H2,1-2H3;1H4
InChIKeyNUBYOLBUDSHPME-UHFFFAOYSA-N
XLogP5.84
TPSA133.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate
CID 14844856
ethyl propanoate;3-hydroxyxanthen-9-one
CID 174285230
ethyl 3-(5-hydroxy-6-methoxy-2-methyl-1-benzofuran-3-yl)propanoate
CID 45271515
3-benzyl-7-hydroxy-2-methylchromen-4-one
CID 86159483
ethyl 3-(5-hydroxy-1-benzofuran-2-yl)propanoate
CID 23074286
(7-methyl-2-oxochromen-4-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 7524489
ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
CID 15486887
3-(4-ethoxyphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 5415951
ethyl 2-(2-acetyl-6-methyl-1-benzofuran-3-yl)acetate
CID 11219152
[(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
CID 27616910
benzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one
CID 159980693

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane?
The IUPAC name of ethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane (CID 159885539) is ethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane.
What is the SMILES notation for ethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane?
The canonical SMILES for ethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane is C.CCOC(=O)CCc1c(C)oc2cc(C)ccc2c1=O.CCOC(=O)CCc1c(C)oc2cc(O)ccc2c1=O.
What is the InChIKey of ethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane?
The InChIKey is NUBYOLBUDSHPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4.C15H16O5.CH4/c1-4-19-15(17)8-7-12-11(3)20-14-9-10(2)5-6-13(14)16(12)18;1-3-19-14(17)7-6-11-9(2)20-13-8-10(16)4-5-12(13)15(11)18;/h5-6,9H,4,7-8H2,1-3H3;4-5,8,16H,3,6-7H2,1-2H3;1H4.
What are the key properties of ethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane?
ethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane has a molecular weight of 566.65 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane is sourced from PubChem (CID 159885539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).