ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate

C20H22O3 — CID 139793390

IUPACethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
SMILESCCOC(=O)C(CCc1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C20H22O3/c1-2-23-20(22)18(14-13-16-9-5-3-6-10-16)19(21)15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3
InChIKeyXVVUGHAKOUMTBQ-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.61
Rot. Bonds8

About ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate

ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate (PubChem CID 139793390) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
PubChem CID139793390
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Nameethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
SMILESCCOC(=O)C(CCc1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C20H22O3/c1-2-23-20(22)18(14-13-16-9-5-3-6-10-16)19(21)15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3
InChIKeyXVVUGHAKOUMTBQ-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.61
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

diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
benzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate
CID 175282193
ethyl 2-(2-pyridin-4-ylacetyl)pentanoate
CID 83048780
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
methyl 3-oxo-2-(2-phenylethyl)octanoate
CID 18370999
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate?
The IUPAC name of ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate (CID 139793390) is ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate.
What is the SMILES notation for ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate?
The canonical SMILES for ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate is CCOC(=O)C(CCc1ccccc1)C(=O)Cc1ccccc1.
What is the InChIKey of ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate?
The InChIKey is XVVUGHAKOUMTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-2-23-20(22)18(14-13-16-9-5-3-6-10-16)19(21)15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3.
What are the key properties of ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate?
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate has a molecular weight of 310.39 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate is sourced from PubChem (CID 139793390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).