diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate

C14H17FO5 — CID 71321162

IUPACdiethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(O)c(F)c1)C(=O)OCC
InChIInChI=1S/C14H17FO5/c1-3-19-13(17)10(14(18)20-4-2)7-9-5-6-12(16)11(15)8-9/h5-6,8,10,16H,3-4,7H2,1-2H3
InChIKeyPXHOLDSQFAWQOQ-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.82
Rot. Bonds6

About diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate

diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate (PubChem CID 71321162) has the molecular formula C14H17FO5 and a molecular weight of 284.28 g/mol. Its IUPAC name is diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
PubChem CID71321162
Molecular FormulaC14H17FO5
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Namediethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(O)c(F)c1)C(=O)OCC
InChIInChI=1S/C14H17FO5/c1-3-19-13(17)10(14(18)20-4-2)7-9-5-6-12(16)11(15)8-9/h5-6,8,10,16H,3-4,7H2,1-2H3
InChIKeyPXHOLDSQFAWQOQ-UHFFFAOYSA-N
XLogP1.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate
CID 59114437
diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate
CID 71574869
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690
methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 170206497
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
CID 15707363
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate
CID 121013946
ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate
CID 59419852
ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate
CID 54333119

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate (CID 71321162) is diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate is CCOC(=O)C(Cc1ccc(O)c(F)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate?
The InChIKey is PXHOLDSQFAWQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO5/c1-3-19-13(17)10(14(18)20-4-2)7-9-5-6-12(16)11(15)8-9/h5-6,8,10,16H,3-4,7H2,1-2H3.
What are the key properties of diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate?
diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate has a molecular weight of 284.28 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate is sourced from PubChem (CID 71321162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).