ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate

C20H21ClO4 — CID 129384042

IUPACethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate
SMILESCCOC(=O)[C@H](Oc1ccc(C(C)C)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClO4/c1-4-24-20(23)19(18(22)15-5-9-16(21)10-6-15)25-17-11-7-14(8-12-17)13(2)3/h5-13,19H,4H2,1-3H3/t19-/m1/s1
InChIKeyMDRIUMUZRTTWMH-LJQANCHMSA-N
MW360.84 g/mol
LogP4.66
Rot. Bonds7

About ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate

ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate (PubChem CID 129384042) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate
PubChem CID129384042
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Nameethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate
SMILESCCOC(=O)[C@H](Oc1ccc(C(C)C)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClO4/c1-4-24-20(23)19(18(22)15-5-9-16(21)10-6-15)25-17-11-7-14(8-12-17)13(2)3/h5-13,19H,4H2,1-3H3/t19-/m1/s1
InChIKeyMDRIUMUZRTTWMH-LJQANCHMSA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate
CID 125467568
ethyl 2-fluoro-2-(4-propan-2-ylphenoxy)acetate
CID 79356641
ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate
CID 11436840
2-(4-aminophenoxy)-1-(4-chlorophenyl)pentan-1-one
CID 46307731
ethyl 2-(4-chlorobenzoyl)-3-oxobutanoate
CID 15047579
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]propanoate
CID 5379092
ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10713588
1-(4-chlorophenyl)-2-(3,4-dimethylphenoxy)propan-1-one
CID 43412314
CID 69196430
CID 69196430

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate?
The IUPAC name of ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate (CID 129384042) is ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate.
What is the SMILES notation for ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate?
The canonical SMILES for ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate is CCOC(=O)[C@H](Oc1ccc(C(C)C)cc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate?
The InChIKey is MDRIUMUZRTTWMH-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-4-24-20(23)19(18(22)15-5-9-16(21)10-6-15)25-17-11-7-14(8-12-17)13(2)3/h5-13,19H,4H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate?
ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate has a molecular weight of 360.84 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate is sourced from PubChem (CID 129384042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).