methyl 2-[4-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate

C12H10O6 — CID 15048839

IUPACmethyl 2-[4-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(C(=O)C(=O)OC)cc1
InChIInChI=1S/C12H10O6/c1-17-11(15)9(13)7-3-5-8(6-4-7)10(14)12(16)18-2/h3-6H,1-2H3
InChIKeyHKYZFMSRBGYWNJ-UHFFFAOYSA-N
MW250.21 g/mol
LogP0.40
Rot. Bonds4

About methyl 2-[4-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate

methyl 2-[4-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate (PubChem CID 15048839) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is methyl 2-[4-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate
PubChem CID15048839
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Namemethyl 2-[4-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(C(=O)C(=O)OC)cc1
InChIInChI=1S/C12H10O6/c1-17-11(15)9(13)7-3-5-8(6-4-7)10(14)12(16)18-2/h3-6H,1-2H3
InChIKeyHKYZFMSRBGYWNJ-UHFFFAOYSA-N
XLogP0.40
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl benzoylacetate
CID 7170
Phenylglyoxylic Acid
CID 11915
2,3-Dimethoxy-1,4-naphthoquinone
CID 3136
2-Hydroxy-2-methyl-1-phenylpropan-1-one
CID 81984
2,2-Diethoxyacetophenone
CID 22555
Ethyl benzoylformate
CID 15349
Methyl phenylglyoxalate
CID 84835
Ethanone, 2-(acetyloxy)-1-phenyl-
CID 222851
4-Acetylbenzoic Acid
CID 11470
5-Benzoylpentanoic Acid
CID 223595
2,4-Dioxo-4-phenyl-butyric acid ethyl ester
CID 226503
Ibuprofen methyl ester
CID 109101

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[4-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate (CID 15048839) is methyl 2-[4-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate is COC(=O)C(=O)c1ccc(C(=O)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate?
The InChIKey is HKYZFMSRBGYWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6/c1-17-11(15)9(13)7-3-5-8(6-4-7)10(14)12(16)18-2/h3-6H,1-2H3.
What are the key properties of methyl 2-[4-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate?
methyl 2-[4-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate has a molecular weight of 250.21 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 15048839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).