ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate

C32H28Cl4O6 — CID 160629016

IUPACethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/2C16H14Cl2O3/c2*1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h2*3-10,20H,2H2,1H3
InChIKeyRHRJQQPEAMKLIR-UHFFFAOYSA-N
MW650.38 g/mol
LogP7.58
Rot. Bonds8

About ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate

ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate (PubChem CID 160629016) has the molecular formula C32H28Cl4O6 and a molecular weight of 650.38 g/mol. Its IUPAC name is ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
PubChem CID160629016
Molecular FormulaC32H28Cl4O6
Molecular Weight650.38 g/mol
Exact Mass648.06
IUPAC Nameethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/2C16H14Cl2O3/c2*1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h2*3-10,20H,2H2,1H3
InChIKeyRHRJQQPEAMKLIR-UHFFFAOYSA-N
XLogP7.58
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.38
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
ethyl 3-amino-2-(4-chlorophenyl)-2-hydroxypropanoate
CID 85373846
ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate
CID 122366224
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenyl)-2-methoxy-2-phenylacetate
CID 54148277
ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 62215035
ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 94376533
ethyl 3-(4-chlorophenyl)-3-(diethylamino)butanoate
CID 64539061
tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
CID 138979093
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974743
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974766

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate (CID 160629016) is ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate is CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate?
The InChIKey is RHRJQQPEAMKLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H14Cl2O3/c2*1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h2*3-10,20H,2H2,1H3.
What are the key properties of ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate?
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate has a molecular weight of 650.38 g/mol, XLogP of 7.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate is sourced from PubChem (CID 160629016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).