ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate

C20H23ClO3 — CID 125467568

IUPACethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(Cl)cc1)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C20H23ClO3/c1-4-23-20(22)19(13-15-5-9-17(21)10-6-15)24-18-11-7-16(8-12-18)14(2)3/h5-12,14,19H,4,13H2,1-3H3/t19-/m0/s1
InChIKeyXIWIFCZNFCIIDP-IBGZPJMESA-N
MW346.85 g/mol
LogP5.02
Rot. Bonds7

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

ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate (PubChem CID 125467568) has the molecular formula C20H23ClO3 and a molecular weight of 346.85 g/mol. Its IUPAC name is ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate
PubChem CID125467568
Molecular FormulaC20H23ClO3
Molecular Weight346.85 g/mol
Exact Mass346.13
IUPAC Nameethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(Cl)cc1)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C20H23ClO3/c1-4-23-20(22)19(13-15-5-9-17(21)10-6-15)24-18-11-7-16(8-12-18)14(2)3/h5-12,14,19H,4,13H2,1-3H3/t19-/m0/s1
InChIKeyXIWIFCZNFCIIDP-IBGZPJMESA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.85
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711
ethyl 3-(4-hydroxyphenyl)-2-(4-methylphenoxy)propanoate
CID 18626029
ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate
CID 129384042
2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241069
2-(4-chlorophenoxy)-3-(4-propylphenyl)propanoic acid
CID 44589957
(2S)-2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544211
(2R)-3-(4-hydroxyphenyl)-2-(4-propan-2-ylphenoxy)propanoic acid
CID 54214369
ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10713588
ethyl 2-fluoro-2-(4-propan-2-ylphenoxy)acetate
CID 79356641
ethyl 2-(4-propylphenoxy)butanoate
CID 64662863
ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate
CID 11436840
ethyl 2-[4-[(2,4-dichlorophenyl)methyl]phenoxy]butanoate
CID 70623178

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate?
The IUPAC name of ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate (CID 125467568) is ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate.
What is the SMILES notation for ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate?
The canonical SMILES for ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate is CCOC(=O)[C@H](Cc1ccc(Cl)cc1)Oc1ccc(C(C)C)cc1.
What is the InChIKey of ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate?
The InChIKey is XIWIFCZNFCIIDP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23ClO3/c1-4-23-20(22)19(13-15-5-9-17(21)10-6-15)24-18-11-7-16(8-12-18)14(2)3/h5-12,14,19H,4,13H2,1-3H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate?
ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate has a molecular weight of 346.85 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate is sourced from PubChem (CID 125467568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).