ethyl 3-(2-chlorophenyl)-3-hydroxy-2-methylpropanoate

C12H15ClO3 — CID 118722966

IUPACethyl 3-(2-chlorophenyl)-3-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)C(O)c1ccccc1Cl
InChIInChI=1S/C12H15ClO3/c1-3-16-12(15)8(2)11(14)9-6-4-5-7-10(9)13/h4-8,11,14H,3H2,1-2H3
InChIKeyGXYPYZDAMQRICZ-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.57
Rot. Bonds4

About ethyl 3-(2-chlorophenyl)-3-hydroxy-2-methylpropanoate

ethyl 3-(2-chlorophenyl)-3-hydroxy-2-methylpropanoate (PubChem CID 118722966) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-3-hydroxy-2-methylpropanoate
PubChem CID118722966
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Nameethyl 3-(2-chlorophenyl)-3-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)C(O)c1ccccc1Cl
InChIInChI=1S/C12H15ClO3/c1-3-16-12(15)8(2)11(14)9-6-4-5-7-10(9)13/h4-8,11,14H,3H2,1-2H3
InChIKeyGXYPYZDAMQRICZ-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-phenylhydracrylate, (+-)-
CID 99818
2-Chloromandelic acid
CID 97720
Cyclohexanone, 2-(p-chloro-alpha-hydroxybenzyl)-
CID 3045878
(-)-2-Chloromandelic acid
CID 2733641
Methyl 3-hydroxy-3-phenylpropanoate
CID 347841
Ethyl 3-phenylhydracrylate, (S)-
CID 853697
(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoic acid
CID 10976082
Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate
CID 11402215
Ethyl 3-phenylhydracrylate, (R)-
CID 853698
(S)-2-Chloromandelic acid
CID 6922874
ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 118722964
ethyl (Z)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 118722965

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-3-hydroxy-2-methylpropanoate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-3-hydroxy-2-methylpropanoate (CID 118722966) is ethyl 3-(2-chlorophenyl)-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-3-hydroxy-2-methylpropanoate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-3-hydroxy-2-methylpropanoate is CCOC(=O)C(C)C(O)c1ccccc1Cl.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-3-hydroxy-2-methylpropanoate?
The InChIKey is GXYPYZDAMQRICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-3-16-12(15)8(2)11(14)9-6-4-5-7-10(9)13/h4-8,11,14H,3H2,1-2H3.
What are the key properties of ethyl 3-(2-chlorophenyl)-3-hydroxy-2-methylpropanoate?
ethyl 3-(2-chlorophenyl)-3-hydroxy-2-methylpropanoate has a molecular weight of 242.70 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 118722966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).