ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate

C13H16F2O5 — CID 171897738

IUPACethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(OC)c(F)c1F
InChIInChI=1S/C13H16F2O5/c1-3-20-10(17)6-8(16)13(18)7-4-5-9(19-2)12(15)11(7)14/h4-5,8,13,16,18H,3,6H2,1-2H3
InChIKeyMMWCZNCQFJERMI-UHFFFAOYSA-N
MW290.26 g/mol
LogP1.32
Rot. Bonds6

About ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate

ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate (PubChem CID 171897738) has the molecular formula C13H16F2O5 and a molecular weight of 290.26 g/mol. Its IUPAC name is ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
PubChem CID171897738
Molecular FormulaC13H16F2O5
Molecular Weight290.26 g/mol
Exact Mass290.10
IUPAC Nameethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(OC)c(F)c1F
InChIInChI=1S/C13H16F2O5/c1-3-20-10(17)6-8(16)13(18)7-4-5-9(19-2)12(15)11(7)14/h4-5,8,13,16,18H,3,6H2,1-2H3
InChIKeyMMWCZNCQFJERMI-UHFFFAOYSA-N
XLogP1.32
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895946
methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895672
ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate
CID 171225305
ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171896910
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate
CID 171235397
ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171897865
tert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171885197
ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate
CID 171897408
ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898311
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
CID 171898110
ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171224920

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate (CID 171897738) is ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccc(OC)c(F)c1F.
What is the InChIKey of ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate?
The InChIKey is MMWCZNCQFJERMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O5/c1-3-20-10(17)6-8(16)13(18)7-4-5-9(19-2)12(15)11(7)14/h4-5,8,13,16,18H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate?
ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate has a molecular weight of 290.26 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).