ethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate

C12H13F3O5 — CID 171866682

IUPACethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(F)cc1OC(F)F
InChIInChI=1S/C12H13F3O5/c1-2-19-11(18)10(17)9(16)7-4-3-6(13)5-8(7)20-12(14)15/h3-5,9-10,12,16-17H,2H2,1H3
InChIKeyCNMACKCCOPRREJ-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.38
Rot. Bonds6

About ethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate

ethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate (PubChem CID 171866682) has the molecular formula C12H13F3O5 and a molecular weight of 294.23 g/mol. Its IUPAC name is ethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate
PubChem CID171866682
Molecular FormulaC12H13F3O5
Molecular Weight294.23 g/mol
Exact Mass294.07
IUPAC Nameethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(F)cc1OC(F)F
InChIInChI=1S/C12H13F3O5/c1-2-19-11(18)10(17)9(16)7-4-3-6(13)5-8(7)20-12(14)15/h3-5,9-10,12,16-17H,2H2,1H3
InChIKeyCNMACKCCOPRREJ-UHFFFAOYSA-N
XLogP1.38
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865814
ethyl 3-[2-(difluoromethoxy)-6-fluorophenyl]-2,3-dihydroxypropanoate
CID 171866686
2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid
CID 171866644
1-[2-(difluoromethoxy)-4-fluorophenyl]-3-(methylamino)propane-1,2-diol
CID 171858524
ethyl 2,3-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)propanoate
CID 171865971
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
2-(difluoromethoxy)-4-fluoro-1-propan-2-ylbenzene
CID 167302491
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate
CID 171866176
ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
CID 79366836
ethyl 2-[2-(dimethylamino)-4-fluorophenyl]-2-hydroxyacetate
CID 117108833
3-(2-ethoxy-5-fluorophenyl)-2,3-dihydroxypropanamide
CID 171868483

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate (CID 171866682) is ethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1ccc(F)cc1OC(F)F.
What is the InChIKey of ethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate?
The InChIKey is CNMACKCCOPRREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O5/c1-2-19-11(18)10(17)9(16)7-4-3-6(13)5-8(7)20-12(14)15/h3-5,9-10,12,16-17H,2H2,1H3.
What are the key properties of ethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate?
ethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate has a molecular weight of 294.23 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 171866682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).