ethyl 2-[(4-methylphenyl)methyl]-3-oxo-3-phenylpropanoate

C19H20O3 — CID 43906910

IUPACethyl 2-[(4-methylphenyl)methyl]-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C19H20O3/c1-3-22-19(21)17(13-15-11-9-14(2)10-12-15)18(20)16-7-5-4-6-8-16/h4-12,17H,3,13H2,1-2H3
InChIKeyWGJFQRSVHFBHDE-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.60
Rot. Bonds6

About ethyl 2-[(4-methylphenyl)methyl]-3-oxo-3-phenylpropanoate

ethyl 2-[(4-methylphenyl)methyl]-3-oxo-3-phenylpropanoate (PubChem CID 43906910) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)methyl]-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)methyl]-3-oxo-3-phenylpropanoate
PubChem CID43906910
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Nameethyl 2-[(4-methylphenyl)methyl]-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C19H20O3/c1-3-22-19(21)17(13-15-11-9-14(2)10-12-15)18(20)16-7-5-4-6-8-16/h4-12,17H,3,13H2,1-2H3
InChIKeyWGJFQRSVHFBHDE-UHFFFAOYSA-N
XLogP3.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl benzoylacetate
CID 7170
Ethyl alpha-benzylacetoacetate
CID 246929
4-Biphenylylacetic acid ethyl ester
CID 26436
Ethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 292637
Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
CID 321841
Methyl 2-(3-benzoylphenyl)propanoate
CID 529083
4-Isopropyldibenzoylmethane
CID 91682
Ethyl 2-benzoylprop-2-enoate
CID 11106461
4-Benzoyldihydro-3H-furan-2-one
CID 229759
Methyl 3-(4-methylphenyl)-3-oxopropanoate
CID 291780
Ethyl 2-benzoylbutanoate
CID 319779
1,2,3,4-Tetrahydro-2-carbomethoxy-1-oxonaphthalene
CID 344494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)methyl]-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-[(4-methylphenyl)methyl]-3-oxo-3-phenylpropanoate (CID 43906910) is ethyl 2-[(4-methylphenyl)methyl]-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)methyl]-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)methyl]-3-oxo-3-phenylpropanoate is CCOC(=O)C(Cc1ccc(C)cc1)C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[(4-methylphenyl)methyl]-3-oxo-3-phenylpropanoate?
The InChIKey is WGJFQRSVHFBHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-3-22-19(21)17(13-15-11-9-14(2)10-12-15)18(20)16-7-5-4-6-8-16/h4-12,17H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[(4-methylphenyl)methyl]-3-oxo-3-phenylpropanoate?
ethyl 2-[(4-methylphenyl)methyl]-3-oxo-3-phenylpropanoate has a molecular weight of 296.37 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)methyl]-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 43906910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).