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

C12H12F2O6 — CID 171878539

IUPAC4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
SMILESCOC(=O)c1c(F)cc(C(O)C(O)CC(=O)O)cc1F
InChIInChI=1S/C12H12F2O6/c1-20-12(19)10-6(13)2-5(3-7(10)14)11(18)8(15)4-9(16)17/h2-3,8,11,15,18H,4H2,1H3,(H,16,17)
InChIKeyBBVMTVTXTZYGAP-UHFFFAOYSA-N
MW290.22 g/mol
LogP0.62
Rot. Bonds5

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

4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171878539) has the molecular formula C12H12F2O6 and a molecular weight of 290.22 g/mol. Its IUPAC name is 4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
PubChem CID171878539
Molecular FormulaC12H12F2O6
Molecular Weight290.22 g/mol
Exact Mass290.06
IUPAC Name4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
SMILESCOC(=O)c1c(F)cc(C(O)C(O)CC(=O)O)cc1F
InChIInChI=1S/C12H12F2O6/c1-20-12(19)10-6(13)2-5(3-7(10)14)11(18)8(15)4-9(16)17/h2-3,8,11,15,18H,4H2,1H3,(H,16,17)
InChIKeyBBVMTVTXTZYGAP-UHFFFAOYSA-N
XLogP0.62
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate
CID 171896454
4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171878022
4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878356
4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid
CID 171878028
4-(4-cyano-3,5-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878096
methyl 4-(1-aminoethyl)-2,6-difluorobenzoate
CID 167297301
methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate
CID 171895944
4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878228
4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877281
methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896283
4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid
CID 171890797
3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid
CID 171878661

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid (CID 171878539) is 4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid is COC(=O)c1c(F)cc(C(O)C(O)CC(=O)O)cc1F.
What is the InChIKey of 4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is BBVMTVTXTZYGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O6/c1-20-12(19)10-6(13)2-5(3-7(10)14)11(18)8(15)4-9(16)17/h2-3,8,11,15,18H,4H2,1H3,(H,16,17).
What are the key properties of 4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid?
4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 290.22 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).