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

C11H10F2O5 — CID 171878028

IUPAC4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid
SMILESO=Cc1c(F)cc(C(O)C(O)CC(=O)O)cc1F
InChIInChI=1S/C11H10F2O5/c12-7-1-5(2-8(13)6(7)4-14)11(18)9(15)3-10(16)17/h1-2,4,9,11,15,18H,3H2,(H,16,17)
InChIKeyVPAUYRJWCJATKX-UHFFFAOYSA-N
MW260.19 g/mol
LogP0.65
Rot. Bonds5

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

4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171878028) has the molecular formula C11H10F2O5 and a molecular weight of 260.19 g/mol. Its IUPAC name is 4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid
PubChem CID171878028
Molecular FormulaC11H10F2O5
Molecular Weight260.19 g/mol
Exact Mass260.05
IUPAC Name4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid
SMILESO=Cc1c(F)cc(C(O)C(O)CC(=O)O)cc1F
InChIInChI=1S/C11H10F2O5/c12-7-1-5(2-8(13)6(7)4-14)11(18)9(15)3-10(16)17/h1-2,4,9,11,15,18H,3H2,(H,16,17)
InChIKeyVPAUYRJWCJATKX-UHFFFAOYSA-N
XLogP0.65
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid
CID 171877975
4-(4-cyano-3,5-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878096
N-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830411
4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878539
4-(2,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid
CID 171878026
4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171878022
4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877613
4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877281
4-(4-bromo-2,6-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878788
4-(4-amino-3,5-dichlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877758
4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878329
4-(4-fluorosulfonylphenyl)-3,4-dihydroxybutanoic acid
CID 171877991

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid (CID 171878028) is 4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid is O=Cc1c(F)cc(C(O)C(O)CC(=O)O)cc1F.
What is the InChIKey of 4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is VPAUYRJWCJATKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O5/c12-7-1-5(2-8(13)6(7)4-14)11(18)9(15)3-10(16)17/h1-2,4,9,11,15,18H,3H2,(H,16,17).
What are the key properties of 4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid?
4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 260.19 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).