methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate

C11H11F2NO6 — CID 171896283

IUPACmethyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(F)c([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H11F2NO6/c1-20-9(16)4-8(15)11(17)5-2-6(12)10(14(18)19)7(13)3-5/h2-3,8,11,15,17H,4H2,1H3
InChIKeyGKSDJMPNRXTRRY-UHFFFAOYSA-N
MW291.21 g/mol
LogP0.83
Rot. Bonds5

About methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate

methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate (PubChem CID 171896283) has the molecular formula C11H11F2NO6 and a molecular weight of 291.21 g/mol. Its IUPAC name is methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate
PubChem CID171896283
Molecular FormulaC11H11F2NO6
Molecular Weight291.21 g/mol
Exact Mass291.06
IUPAC Namemethyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(F)c([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H11F2NO6/c1-20-9(16)4-8(15)11(17)5-2-6(12)10(14(18)19)7(13)3-5/h2-3,8,11,15,17H,4H2,1H3
InChIKeyGKSDJMPNRXTRRY-UHFFFAOYSA-N
XLogP0.83
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate
CID 171895944
methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate
CID 171896454
3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol
CID 170828714
1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820569
methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896231
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
methyl 4-(3-fluoro-5-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895472
methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
CID 171895507
methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
CID 171895845
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895962
4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid
CID 171896155

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate (CID 171896283) is methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cc(F)c([N+](=O)[O-])c(F)c1.
What is the InChIKey of methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate?
The InChIKey is GKSDJMPNRXTRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO6/c1-20-9(16)4-8(15)11(17)5-2-6(12)10(14(18)19)7(13)3-5/h2-3,8,11,15,17H,4H2,1H3.
What are the key properties of methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate?
methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate has a molecular weight of 291.21 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).