ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate

C17H17ClO4 — CID 23249797

IUPACethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Oc1ccc(Cl)cc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C17H17ClO4/c1-2-21-17(20)16(15(19)12-6-4-3-5-7-12)22-14-10-8-13(18)9-11-14/h3-11,15-16,19H,2H2,1H3/t15-,16+/m0/s1
InChIKeyBNTKSBLMHFJBSW-JKSUJKDBSA-N
MW320.77 g/mol
LogP3.38
Rot. Bonds6

About ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate

ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate (PubChem CID 23249797) has the molecular formula C17H17ClO4 and a molecular weight of 320.77 g/mol. Its IUPAC name is ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate
PubChem CID23249797
Molecular FormulaC17H17ClO4
Molecular Weight320.77 g/mol
Exact Mass320.08
IUPAC Nameethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Oc1ccc(Cl)cc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C17H17ClO4/c1-2-21-17(20)16(15(19)12-6-4-3-5-7-12)22-14-10-8-13(18)9-11-14/h3-11,15-16,19H,2H2,1H3/t15-,16+/m0/s1
InChIKeyBNTKSBLMHFJBSW-JKSUJKDBSA-N
XLogP3.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate
CID 11436840
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate
CID 118675481
ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate
CID 11276671
[(2S,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]azanium
CID 7321538
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl 2-(4-methylphenoxy)-2-phenylacetate
CID 103601098
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate?
The IUPAC name of ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate (CID 23249797) is ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate is CCOC(=O)[C@H](Oc1ccc(Cl)cc1)[C@@H](O)c1ccccc1.
What is the InChIKey of ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate?
The InChIKey is BNTKSBLMHFJBSW-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H17ClO4/c1-2-21-17(20)16(15(19)12-6-4-3-5-7-12)22-14-10-8-13(18)9-11-14/h3-11,15-16,19H,2H2,1H3/t15-,16+/m0/s1.
What are the key properties of ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate?
ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate has a molecular weight of 320.77 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 23249797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).