methyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate

C12H12F4O6 — CID 171865250

IUPACmethyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(OC(F)F)c(OC(F)F)c1
InChIInChI=1S/C12H12F4O6/c1-20-10(19)9(18)8(17)5-2-3-6(21-11(13)14)7(4-5)22-12(15)16/h2-4,8-9,11-12,17-18H,1H3
InChIKeySMGNOOBWFOEQMF-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.46
Rot. Bonds7

About methyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate

methyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate (PubChem CID 171865250) has the molecular formula C12H12F4O6 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate
PubChem CID171865250
Molecular FormulaC12H12F4O6
Molecular Weight328.21 g/mol
Exact Mass328.06
IUPAC Namemethyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(OC(F)F)c(OC(F)F)c1
InChIInChI=1S/C12H12F4O6/c1-20-10(19)9(18)8(17)5-2-3-6(21-11(13)14)7(4-5)22-12(15)16/h2-4,8-9,11-12,17-18H,1H3
InChIKeySMGNOOBWFOEQMF-UHFFFAOYSA-N
XLogP1.46
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(difluoromethoxy)-4-methoxyphenyl]-2,2-difluoroethanol
CID 80605336
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 141081328
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid
CID 62399237
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832
methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
CID 171863615
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl 2,3-dihydroxy-3-(3-hydroxyphenyl)propanoate
CID 171863514
2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864523
(R)-[3,4-bis(difluoromethoxy)phenyl]-(3,5-dimethoxyphenyl)methanol
CID 129391775
methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate
CID 171864392

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate (CID 171865250) is methyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1ccc(OC(F)F)c(OC(F)F)c1.
What is the InChIKey of methyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate?
The InChIKey is SMGNOOBWFOEQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O6/c1-20-10(19)9(18)8(17)5-2-3-6(21-11(13)14)7(4-5)22-12(15)16/h2-4,8-9,11-12,17-18H,1H3.
What are the key properties of methyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate?
methyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate has a molecular weight of 328.21 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 171865250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).