4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid

C11H13FO5 — CID 171877553

IUPAC4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid
SMILESCOc1ccc(C(O)C(O)CC(=O)O)c(F)c1
InChIInChI=1S/C11H13FO5/c1-17-6-2-3-7(8(12)4-6)11(16)9(13)5-10(14)15/h2-4,9,11,13,16H,5H2,1H3,(H,14,15)
InChIKeyBXXRDDRRNMPEHN-UHFFFAOYSA-N
MW244.22 g/mol
LogP0.70
Rot. Bonds5

About 4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid

4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171877553) has the molecular formula C11H13FO5 and a molecular weight of 244.22 g/mol. Its IUPAC name is 4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid
PubChem CID171877553
Molecular FormulaC11H13FO5
Molecular Weight244.22 g/mol
Exact Mass244.07
IUPAC Name4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid
SMILESCOc1ccc(C(O)C(O)CC(=O)O)c(F)c1
InChIInChI=1S/C11H13FO5/c1-17-6-2-3-7(8(12)4-6)11(16)9(13)5-10(14)15/h2-4,9,11,13,16H,5H2,1H3,(H,14,15)
InChIKeyBXXRDDRRNMPEHN-UHFFFAOYSA-N
XLogP0.70
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-4-methoxyphenyl)propane-1,2,3-triol
CID 170817736
4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877550
4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877964
bis(2-fluoro-4-methoxyphenyl)methanol
CID 102884350
4-(2-fluoro-4-methoxyphenyl)-4-hydroxybutanoic acid
CID 43561615
4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297395
2-ethoxy-1-(2-fluoro-4-methoxyphenyl)propan-1-ol
CID 103395382
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
5-amino-5-(2-fluoro-4-methoxyphenyl)pentanoic acid
CID 43561605
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
CID 171899788
3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870108
ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 165347738

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid (CID 171877553) is 4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid is COc1ccc(C(O)C(O)CC(=O)O)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is BXXRDDRRNMPEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO5/c1-17-6-2-3-7(8(12)4-6)11(16)9(13)5-10(14)15/h2-4,9,11,13,16H,5H2,1H3,(H,14,15).
What are the key properties of 4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid?
4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 244.22 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171877553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).