4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid

C11H12F2O5 — CID 171878022

IUPAC4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
SMILESCOc1cc(C(O)C(O)CC(=O)O)cc(F)c1F
InChIInChI=1S/C11H12F2O5/c1-18-8-3-5(2-6(12)10(8)13)11(17)7(14)4-9(15)16/h2-3,7,11,14,17H,4H2,1H3,(H,15,16)
InChIKeyRNUKREAXZTVMGA-UHFFFAOYSA-N
MW262.21 g/mol
LogP0.84
Rot. Bonds5

About 4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid

4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171878022) has the molecular formula C11H12F2O5 and a molecular weight of 262.21 g/mol. Its IUPAC name is 4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
PubChem CID171878022
Molecular FormulaC11H12F2O5
Molecular Weight262.21 g/mol
Exact Mass262.07
IUPAC Name4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
SMILESCOc1cc(C(O)C(O)CC(=O)O)cc(F)c1F
InChIInChI=1S/C11H12F2O5/c1-18-8-3-5(2-6(12)10(8)13)11(17)7(14)4-9(15)16/h2-3,7,11,14,17H,4H2,1H3,(H,15,16)
InChIKeyRNUKREAXZTVMGA-UHFFFAOYSA-N
XLogP0.84
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822281
4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878539
3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropanamide
CID 171868510
(1S)-1-(3,4-difluoro-5-methoxyphenyl)ethanol
CID 97293354
tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832462
4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid
CID 171878028
4-(4-cyano-3,5-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878096
4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877553
2-amino-2-(3,4-difluoro-5-methoxyphenyl)ethanol
CID 67606911
(2R)-2-amino-2-(3,4-difluoro-5-methoxyphenyl)ethanol
CID 66514185
4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877281
methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
CID 171895845

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid (CID 171878022) is 4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid is COc1cc(C(O)C(O)CC(=O)O)cc(F)c1F.
What is the InChIKey of 4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is RNUKREAXZTVMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O5/c1-18-8-3-5(2-6(12)10(8)13)11(17)7(14)4-9(15)16/h2-3,7,11,14,17H,4H2,1H3,(H,15,16).
What are the key properties of 4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid?
4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 262.21 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).