ethyl 2-benzhydryl-2-methyl-3-oxobutanoate

C20H22O3 — CID 44604267

IUPACethyl 2-benzhydryl-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C(C)=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O3/c1-4-23-19(22)20(3,15(2)21)18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18H,4H2,1-3H3
InChIKeyNSRNTNHYVCNQJP-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.98
Rot. Bonds6

About ethyl 2-benzhydryl-2-methyl-3-oxobutanoate

ethyl 2-benzhydryl-2-methyl-3-oxobutanoate (PubChem CID 44604267) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl 2-benzhydryl-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-benzhydryl-2-methyl-3-oxobutanoate
PubChem CID44604267
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Nameethyl 2-benzhydryl-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C(C)=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O3/c1-4-23-19(22)20(3,15(2)21)18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18H,4H2,1-3H3
InChIKeyNSRNTNHYVCNQJP-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.98
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

Phenethyl phenylacetate
CID 7601
Iophendylate
CID 7458
Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
Benzenepropanoic acid, 3-phenylpropyl ester
CID 108879
4-Biphenylylacetic acid ethyl ester
CID 26436
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Rhodinyl phenylacetate
CID 23623724
Diethyl phenylmalonate
CID 66514
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
CID 321841

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzhydryl-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 2-benzhydryl-2-methyl-3-oxobutanoate (CID 44604267) is ethyl 2-benzhydryl-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-benzhydryl-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-benzhydryl-2-methyl-3-oxobutanoate is CCOC(=O)C(C)(C(C)=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-benzhydryl-2-methyl-3-oxobutanoate?
The InChIKey is NSRNTNHYVCNQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-4-23-19(22)20(3,15(2)21)18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18H,4H2,1-3H3.
What are the key properties of ethyl 2-benzhydryl-2-methyl-3-oxobutanoate?
ethyl 2-benzhydryl-2-methyl-3-oxobutanoate has a molecular weight of 310.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzhydryl-2-methyl-3-oxobutanoate is sourced from PubChem (CID 44604267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).