4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid

C13H15FO6 — CID 171878533

IUPAC4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid
SMILESCCOC(=O)c1ccc(F)cc1C(O)C(O)CC(=O)O
InChIInChI=1S/C13H15FO6/c1-2-20-13(19)8-4-3-7(14)5-9(8)12(18)10(15)6-11(16)17/h3-5,10,12,15,18H,2,6H2,1H3,(H,16,17)
InChIKeyBRQRNBHIIVJFLX-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.87
Rot. Bonds6

About 4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid

4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171878533) has the molecular formula C13H15FO6 and a molecular weight of 286.26 g/mol. Its IUPAC name is 4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid
PubChem CID171878533
Molecular FormulaC13H15FO6
Molecular Weight286.26 g/mol
Exact Mass286.09
IUPAC Name4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid
SMILESCCOC(=O)c1ccc(F)cc1C(O)C(O)CC(=O)O
InChIInChI=1S/C13H15FO6/c1-2-20-13(19)8-4-3-7(14)5-9(8)12(18)10(15)6-11(16)17/h3-5,10,12,15,18H,2,6H2,1H3,(H,16,17)
InChIKeyBRQRNBHIIVJFLX-UHFFFAOYSA-N
XLogP0.87
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171896910
4-(2-bromo-5-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878755
ethyl 2-ethylsulfanyl-4-fluorobenzoate
CID 91875883
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
4-(2-bromo-4-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878756
2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid
CID 171866644
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid
CID 171862314
ethyl 4-fluoro-2-hydrazinylbenzoate
CID 131143965
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-fluorobenzene-1,2-dicarboxylate
CID 69124983
ethyl 2-cyclopropyl-4-fluorobenzoate
CID 150607366
ethyl 5-fluoro-2-propan-2-yloxybenzoate
CID 82551429

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid (CID 171878533) is 4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid is CCOC(=O)c1ccc(F)cc1C(O)C(O)CC(=O)O.
What is the InChIKey of 4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is BRQRNBHIIVJFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO6/c1-2-20-13(19)8-4-3-7(14)5-9(8)12(18)10(15)6-11(16)17/h3-5,10,12,15,18H,2,6H2,1H3,(H,16,17).
What are the key properties of 4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid?
4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 286.26 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).