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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Related Compounds

methyl 2-(4-tert-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
CID 12531845
propyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 135175435
2-[4-(4-chlorophenoxy)phenyl]-2,2-difluoroethanol
CID 146201622
[3-[4-(4-chlorophenoxy)phenyl]-3-hydroxybutyl] 3-methylbutanoate
CID 54167133
1,4-bis(4-chlorophenoxy)benzene
CID 10996522
methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
CID 12531856
1-[4-(4-chlorophenoxy)phenyl]propan-2-one
CID 18000323
N-(4-chlorophenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651140
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate
CID 166949308
methyl (2S)-2-amino-3-(4-chlorophenoxy)propanoate
CID 99737689
(4-chlorophenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone
CID 59816947

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).