methyl 2-(4-benzylphenyl)-2-oxoacetate

C16H14O3 — CID 112616475

IUPACmethyl 2-(4-benzylphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C16H14O3/c1-19-16(18)15(17)14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyXAVACMWCKYYOMZ-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.63
Rot. Bonds4

About methyl 2-(4-benzylphenyl)-2-oxoacetate

methyl 2-(4-benzylphenyl)-2-oxoacetate (PubChem CID 112616475) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 2-(4-benzylphenyl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-benzylphenyl)-2-oxoacetate
PubChem CID112616475
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Namemethyl 2-(4-benzylphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C16H14O3/c1-19-16(18)15(17)14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyXAVACMWCKYYOMZ-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate
CID 59775753
1,2-bis(4-benzylphenyl)ethane-1,2-dione
CID 141311981
methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309
methyl 2-[4-(methoxymethyl)phenyl]-2-oxoacetate
CID 91655841
methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
CID 59163554
methyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate
CID 174895063
benzylbenzene;ethane;methane;methoxymethane;methyl acetate
CID 158415812
4-benzyl-N-ethylbenzamide
CID 134120069
methyl 2-[4-[4-(2-methoxy-2-oxoacetyl)phenoxy]phenyl]-2-oxoacetate
CID 59775759
benzylbenzene;methoxymethane
CID 161110966
1-[4-(4-benzylphenyl)phenyl]ethanone
CID 67858865
methyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate
CID 70439995

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-benzylphenyl)-2-oxoacetate?
The IUPAC name of methyl 2-(4-benzylphenyl)-2-oxoacetate (CID 112616475) is methyl 2-(4-benzylphenyl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-benzylphenyl)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-benzylphenyl)-2-oxoacetate is COC(=O)C(=O)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of methyl 2-(4-benzylphenyl)-2-oxoacetate?
The InChIKey is XAVACMWCKYYOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-19-16(18)15(17)14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of methyl 2-(4-benzylphenyl)-2-oxoacetate?
methyl 2-(4-benzylphenyl)-2-oxoacetate has a molecular weight of 254.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-benzylphenyl)-2-oxoacetate is sourced from PubChem (CID 112616475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).