diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid

C26H30O10 — CID 175293907

IUPACdiethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid
SMILESCCOC(=O)C(O)C(O)C(=O)OCC.Cc1ccc(C(=O)C(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H16O4.C8H14O6/c1-11-3-7-13(8-4-11)16(19)15(18(21)22)17(20)14-9-5-12(2)6-10-14;1-3-13-7(11)5(9)6(10)8(12)14-4-2/h3-10,15H,1-2H3,(H,21,22);5-6,9-10H,3-4H2,1-2H3
InChIKeyZYUUCOUWKSUQQO-UHFFFAOYSA-N
MW502.52 g/mol
LogP1.90
Rot. Bonds10

About diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid

diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid (PubChem CID 175293907) has the molecular formula C26H30O10 and a molecular weight of 502.52 g/mol. Its IUPAC name is diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Namediethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid
PubChem CID175293907
Molecular FormulaC26H30O10
Molecular Weight502.52 g/mol
Exact Mass502.18
IUPAC Namediethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid
SMILESCCOC(=O)C(O)C(O)C(=O)OCC.Cc1ccc(C(=O)C(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H16O4.C8H14O6/c1-11-3-7-13(8-4-11)16(19)15(18(21)22)17(20)14-9-5-12(2)6-10-14;1-3-13-7(11)5(9)6(10)8(12)14-4-2/h3-10,15H,1-2H3,(H,21,22);5-6,9-10H,3-4H2,1-2H3
InChIKeyZYUUCOUWKSUQQO-UHFFFAOYSA-N
XLogP1.90
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 98056291
ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate
CID 2756667
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
ethyl 2-(4-methylbenzoyl)-4-oxopentanoate
CID 178031429
3-ethyl-2-hydroxy-1-(4-methylphenyl)pentan-1-one
CID 103458462
ethyl 2-hydroxy-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 175230442
ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate
CID 23650263
ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate
CID 102581274
ethyl 2-[bis(4-methylphenyl)methylideneamino]-2-hydroxyacetate
CID 88793347
(2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one
CID 134930916
ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate
CID 101189884
ethyl 2-(4-chlorobenzoyl)-3-oxobutanoate
CID 15047579

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid?
The IUPAC name of diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid (CID 175293907) is diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid.
What is the SMILES notation for diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid?
The canonical SMILES for diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid is CCOC(=O)C(O)C(O)C(=O)OCC.Cc1ccc(C(=O)C(C(=O)O)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid?
The InChIKey is ZYUUCOUWKSUQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4.C8H14O6/c1-11-3-7-13(8-4-11)16(19)15(18(21)22)17(20)14-9-5-12(2)6-10-14;1-3-13-7(11)5(9)6(10)8(12)14-4-2/h3-10,15H,1-2H3,(H,21,22);5-6,9-10H,3-4H2,1-2H3.
What are the key properties of diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid?
diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid has a molecular weight of 502.52 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 175293907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).