ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate

C20H16O6 — CID 4963222

IUPACethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C1(O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16O6/c1-2-26-19(24)15(16(21)12-8-4-3-5-9-12)20(25)17(22)13-10-6-7-11-14(13)18(20)23/h3-11,15,25H,2H2,1H3
InChIKeySUAYLIMYBOXOTA-UHFFFAOYSA-N
MW352.34 g/mol
LogP1.86
Rot. Bonds5

About ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate

ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate (PubChem CID 4963222) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate
PubChem CID4963222
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Nameethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C1(O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16O6/c1-2-26-19(24)15(16(21)12-8-4-3-5-9-12)20(25)17(22)13-10-6-7-11-14(13)18(20)23/h3-11,15,25H,2H2,1H3
InChIKeySUAYLIMYBOXOTA-UHFFFAOYSA-N
XLogP1.86
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate
CID 1380820
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate
CID 10707156
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
ethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate
CID 54686334
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
ethyl N-(1-diphenylphosphoryl-2-oxo-2-phenylethyl)carbamate
CID 3090786
ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate
CID 15882365
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate
CID 2756667
benzene;2,2-diethoxy-1-phenylethanone;hydrate
CID 174859350

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate (CID 4963222) is ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate is CCOC(=O)C(C(=O)c1ccccc1)C1(O)C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate?
The InChIKey is SUAYLIMYBOXOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O6/c1-2-26-19(24)15(16(21)12-8-4-3-5-9-12)20(25)17(22)13-10-6-7-11-14(13)18(20)23/h3-11,15,25H,2H2,1H3.
What are the key properties of ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate?
ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate has a molecular weight of 352.34 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 4963222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).