tert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate

C22H24O5 — CID 124677420

IUPACtert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate
SMILESCC(=O)[C@@H](CC(=O)c1ccccc1Oc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H24O5/c1-15(23)18(21(25)27-22(2,3)4)14-19(24)17-12-8-9-13-20(17)26-16-10-6-5-7-11-16/h5-13,18H,14H2,1-4H3/t18-/m1/s1
InChIKeySUPDKBNDVVLKKI-GOSISDBHSA-N
MW368.43 g/mol
LogP4.60
Rot. Bonds7

About tert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate

tert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate (PubChem CID 124677420) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate
PubChem CID124677420
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Nametert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate
SMILESCC(=O)[C@@H](CC(=O)c1ccccc1Oc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H24O5/c1-15(23)18(21(25)27-22(2,3)4)14-19(24)17-12-8-9-13-20(17)26-16-10-6-5-7-11-16/h5-13,18H,14H2,1-4H3/t18-/m1/s1
InChIKeySUPDKBNDVVLKKI-GOSISDBHSA-N
XLogP4.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate
CID 124677421
4-oxo-4-(2-phenoxyphenyl)butanoic acid
CID 11536339
2-phenoxybenzoic acid;propan-2-ol
CID 159883753
benzoic acid;2-phenoxybenzoic acid
CID 160712085
[(2S)-1-amino-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498474
2-bromo-1-(2-phenoxyphenyl)ethanone;tert-butyl N-[2-oxo-2-(2-phenoxyphenyl)ethyl]carbamate;N-formyl-N-[2-oxo-2-(2-phenoxyphenyl)ethyl]formamide
CID 159322672
tert-butyl (2S)-2-amino-3-phenoxypropanoate
CID 163342114
N-pentan-3-yl-2-phenoxybenzamide
CID 884731
N'-(2,2-dimethylpropanoyl)-2-phenoxybenzohydrazide
CID 11045196
(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 71433228
(2-phenoxyphenyl)-phenylmethanone
CID 10802273
phenyl 2-phenoxybenzoate
CID 2471273

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate?
The IUPAC name of tert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate (CID 124677420) is tert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate.
What is the SMILES notation for tert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate?
The canonical SMILES for tert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate is CC(=O)[C@@H](CC(=O)c1ccccc1Oc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate?
The InChIKey is SUPDKBNDVVLKKI-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24O5/c1-15(23)18(21(25)27-22(2,3)4)14-19(24)17-12-8-9-13-20(17)26-16-10-6-5-7-11-16/h5-13,18H,14H2,1-4H3/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate?
tert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate has a molecular weight of 368.43 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate is sourced from PubChem (CID 124677420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).