butyl 2-benzyl-3-oxo-3-phenylpropanoate

C20H22O3 — CID 66554215

IUPACbutyl 2-benzyl-3-oxo-3-phenylpropanoate
SMILESCCCCOC(=O)C(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H22O3/c1-2-3-14-23-20(22)18(15-16-10-6-4-7-11-16)19(21)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3
InChIKeyFVXINWJBBBNULW-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.07
Rot. Bonds8

About butyl 2-benzyl-3-oxo-3-phenylpropanoate

butyl 2-benzyl-3-oxo-3-phenylpropanoate (PubChem CID 66554215) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is butyl 2-benzyl-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namebutyl 2-benzyl-3-oxo-3-phenylpropanoate
PubChem CID66554215
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Namebutyl 2-benzyl-3-oxo-3-phenylpropanoate
SMILESCCCCOC(=O)C(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H22O3/c1-2-3-14-23-20(22)18(15-16-10-6-4-7-11-16)19(21)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3
InChIKeyFVXINWJBBBNULW-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-benzoyl-4-oxo-4-phenylbutanoate
CID 101230883
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
butyl 3-phenyl-2-sulfanylpropanoate
CID 107018160
butyl 2-chloro-3-oxo-3-phenylpropanoate
CID 141499947
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate
CID 174413839
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
butyl 3-amino-4-phenylbutanoate
CID 147090513
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 146262940
2-butoxyethyl 2-benzyl-3-methylbutanoate
CID 169153476

Frequently Asked Questions

What is the IUPAC name of butyl 2-benzyl-3-oxo-3-phenylpropanoate?
The IUPAC name of butyl 2-benzyl-3-oxo-3-phenylpropanoate (CID 66554215) is butyl 2-benzyl-3-oxo-3-phenylpropanoate.
What is the SMILES notation for butyl 2-benzyl-3-oxo-3-phenylpropanoate?
The canonical SMILES for butyl 2-benzyl-3-oxo-3-phenylpropanoate is CCCCOC(=O)C(Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of butyl 2-benzyl-3-oxo-3-phenylpropanoate?
The InChIKey is FVXINWJBBBNULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-2-3-14-23-20(22)18(15-16-10-6-4-7-11-16)19(21)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3.
What are the key properties of butyl 2-benzyl-3-oxo-3-phenylpropanoate?
butyl 2-benzyl-3-oxo-3-phenylpropanoate has a molecular weight of 310.39 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-benzyl-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 66554215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).