methyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate

C16H13ClF2O4 — CID 146201623

IUPACmethyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)C(F)(F)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClF2O4/c1-22-15(21)14(20)16(18,19)10-2-6-12(7-3-10)23-13-8-4-11(17)5-9-13/h2-9,14,20H,1H3
InChIKeyXTZKASGREPBOQW-UHFFFAOYSA-N
MW342.73 g/mol
LogP3.76
Rot. Bonds5

About methyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate

methyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate (PubChem CID 146201623) has the molecular formula C16H13ClF2O4 and a molecular weight of 342.73 g/mol. Its IUPAC name is methyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate
PubChem CID146201623
Molecular FormulaC16H13ClF2O4
Molecular Weight342.73 g/mol
Exact Mass342.05
IUPAC Namemethyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)C(F)(F)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClF2O4/c1-22-15(21)14(20)16(18,19)10-2-6-12(7-3-10)23-13-8-4-11(17)5-9-13/h2-9,14,20H,1H3
InChIKeyXTZKASGREPBOQW-UHFFFAOYSA-N
XLogP3.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.73
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate?
The IUPAC name of methyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate (CID 146201623) is methyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate is COC(=O)C(O)C(F)(F)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate?
The InChIKey is XTZKASGREPBOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2O4/c1-22-15(21)14(20)16(18,19)10-2-6-12(7-3-10)23-13-8-4-11(17)5-9-13/h2-9,14,20H,1H3.
What are the key properties of methyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate?
methyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate has a molecular weight of 342.73 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate is sourced from PubChem (CID 146201623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).