ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate

C12H14F2O4 — CID 171896963

IUPACethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H14F2O4/c1-2-18-11(16)6-10(15)12(17)7-3-8(13)5-9(14)4-7/h3-5,10,12,15,17H,2,6H2,1H3
InChIKeyHPQZTANEBSJJHD-UHFFFAOYSA-N
MW260.24 g/mol
LogP1.31
Rot. Bonds5

About ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate

ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate (PubChem CID 171896963) has the molecular formula C12H14F2O4 and a molecular weight of 260.24 g/mol. Its IUPAC name is ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
PubChem CID171896963
Molecular FormulaC12H14F2O4
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Nameethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H14F2O4/c1-2-18-11(16)6-10(15)12(17)7-3-8(13)5-9(14)4-7/h3-5,10,12,15,17H,2,6H2,1H3
InChIKeyHPQZTANEBSJJHD-UHFFFAOYSA-N
XLogP1.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171897215
ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898499
ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate
CID 106532010
methyl 4-(3-fluoro-5-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895472
ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171896910
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171898518
ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171897902
ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate
CID 171896867

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate (CID 171896963) is ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate?
The InChIKey is HPQZTANEBSJJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4/c1-2-18-11(16)6-10(15)12(17)7-3-8(13)5-9(14)4-7/h3-5,10,12,15,17H,2,6H2,1H3.
What are the key properties of ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate?
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate has a molecular weight of 260.24 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).