dimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate

C19H19NO9 — CID 10982356

IUPACdimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate
SMILESCOC(=O)C1=C(OC)C(=O)C(c2ccccc2)(C(C(=O)OC)C(=O)OC)NC1=O
InChIInChI=1S/C19H19NO9/c1-26-13-11(16(23)27-2)15(22)20-19(14(13)21,10-8-6-5-7-9-10)12(17(24)28-3)18(25)29-4/h5-9,12H,1-4H3,(H,20,22)
InChIKeyBGGVHYARQDHTGV-UHFFFAOYSA-N
MW405.36 g/mol
LogP-0.38
Rot. Bonds6

About dimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate

dimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate (PubChem CID 10982356) has the molecular formula C19H19NO9 and a molecular weight of 405.36 g/mol. Its IUPAC name is dimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate
PubChem CID10982356
Molecular FormulaC19H19NO9
Molecular Weight405.36 g/mol
Exact Mass405.11
IUPAC Namedimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate
SMILESCOC(=O)C1=C(OC)C(=O)C(c2ccccc2)(C(C(=O)OC)C(=O)OC)NC1=O
InChIInChI=1S/C19H19NO9/c1-26-13-11(16(23)27-2)15(22)20-19(14(13)21,10-8-6-5-7-9-10)12(17(24)28-3)18(25)29-4/h5-9,12H,1-4H3,(H,20,22)
InChIKeyBGGVHYARQDHTGV-UHFFFAOYSA-N
XLogP-0.38
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate
CID 12619210
methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate
CID 67378088
dimethyl 4-methoxy-5-oxo-2-phenylfuran-2,3-dicarboxylate
CID 10662400
methyl 2-hydroxy-2-(1-phenylcyclopropyl)acetate
CID 67810005
ethyl 3,4-dimethyl-6-oxo-2-phenyl-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
CID 3095907
methyl 2-methyl-3-oxoindene-1-carboxylate
CID 608758
methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate
CID 7242335
methyl 4-[2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetyl]oxybenzoate
CID 8961265
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
methyl (2S)-2-phenyl-2-tris(trimethylsilyl)silylacetate
CID 15864605
3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate
CID 57097256
[(1R)-2-methoxy-2-oxo-1-phenylethyl]azanium chloride
CID 10856539

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate?
The IUPAC name of dimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate (CID 10982356) is dimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate is COC(=O)C1=C(OC)C(=O)C(c2ccccc2)(C(C(=O)OC)C(=O)OC)NC1=O.
What is the InChIKey of dimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate?
The InChIKey is BGGVHYARQDHTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO9/c1-26-13-11(16(23)27-2)15(22)20-19(14(13)21,10-8-6-5-7-9-10)12(17(24)28-3)18(25)29-4/h5-9,12H,1-4H3,(H,20,22).
What are the key properties of dimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate?
dimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate has a molecular weight of 405.36 g/mol, XLogP of -0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate is sourced from PubChem (CID 10982356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).