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

C21H25ClO3 — CID 10713588

IUPACethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
SMILESCCOC(=O)C(C)(Cc1ccc(Cl)cc1)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C21H25ClO3/c1-5-24-20(23)21(4,14-16-6-10-18(22)11-7-16)25-19-12-8-17(9-13-19)15(2)3/h6-13,15H,5,14H2,1-4H3
InChIKeyWGFXUEDCMGUMJA-UHFFFAOYSA-N
MW360.88 g/mol
LogP5.41
Rot. Bonds7

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

ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate (PubChem CID 10713588) has the molecular formula C21H25ClO3 and a molecular weight of 360.88 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
PubChem CID10713588
Molecular FormulaC21H25ClO3
Molecular Weight360.88 g/mol
Exact Mass360.15
IUPAC Nameethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
SMILESCCOC(=O)C(C)(Cc1ccc(Cl)cc1)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C21H25ClO3/c1-5-24-20(23)21(4,14-16-6-10-18(22)11-7-16)25-19-12-8-17(9-13-19)15(2)3/h6-13,15H,5,14H2,1-4H3
InChIKeyWGFXUEDCMGUMJA-UHFFFAOYSA-N
XLogP5.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.88
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-methoxyphenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10522251
2-methyl-2-(4-propan-2-ylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 10688529
2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid
CID 10760041
3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid
CID 18626041
ethyl 2-(3,4-difluorophenoxy)-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 69319839
ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate
CID 125467568
ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate
CID 10549831
ethyl 2-(4-aminophenoxy)-2-methylbutanoate
CID 59036055
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate
CID 18625725
triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate
CID 11559746

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate (CID 10713588) is ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate is CCOC(=O)C(C)(Cc1ccc(Cl)cc1)Oc1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate?
The InChIKey is WGFXUEDCMGUMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO3/c1-5-24-20(23)21(4,14-16-6-10-18(22)11-7-16)25-19-12-8-17(9-13-19)15(2)3/h6-13,15H,5,14H2,1-4H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate?
ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate has a molecular weight of 360.88 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate is sourced from PubChem (CID 10713588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).