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

C19H16O6 — CID 59775753

IUPACmethyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(Cc2ccc(C(=O)C(=O)OC)cc2)cc1
InChIInChI=1S/C19H16O6/c1-24-18(22)16(20)14-7-3-12(4-8-14)11-13-5-9-15(10-6-13)17(21)19(23)25-2/h3-10H,11H2,1-2H3
InChIKeyBMKLZAZOLNATHT-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.99
Rot. Bonds6

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

methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate (PubChem CID 59775753) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate
PubChem CID59775753
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Namemethyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(Cc2ccc(C(=O)C(=O)OC)cc2)cc1
InChIInChI=1S/C19H16O6/c1-24-18(22)16(20)14-7-3-12(4-8-14)11-13-5-9-15(10-6-13)17(21)19(23)25-2/h3-10H,11H2,1-2H3
InChIKeyBMKLZAZOLNATHT-UHFFFAOYSA-N
XLogP1.99
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.99
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

methyl 2-(4-benzylphenyl)-2-oxoacetate
CID 112616475
methyl 2-[4-(methoxymethyl)phenyl]-2-oxoacetate
CID 91655841
methyl 2-[4-[4-(2-methoxy-2-oxoacetyl)phenoxy]phenyl]-2-oxoacetate
CID 59775759
methyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate
CID 142529031
1,2-bis(4-benzylphenyl)ethane-1,2-dione
CID 141311981
methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309
methyl 2-[4-(4-methoxyphenyl)phenyl]-2-oxoacetate
CID 125477773
methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate
CID 116919137
methyl 2-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-oxoacetate
CID 54129750
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
CID 59163554
dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate
CID 102211491

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate (CID 59775753) is methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate is COC(=O)C(=O)c1ccc(Cc2ccc(C(=O)C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate?
The InChIKey is BMKLZAZOLNATHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-24-18(22)16(20)14-7-3-12(4-8-14)11-13-5-9-15(10-6-13)17(21)19(23)25-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate?
methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate has a molecular weight of 340.33 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate is sourced from PubChem (CID 59775753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).