dimethyl 2-(4-fluorophenyl)-3-hydroxybutanedioate

C12H13FO5 — CID 102044798

IUPACdimethyl 2-(4-fluorophenyl)-3-hydroxybutanedioate
SMILESCOC(=O)C(O)C(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C12H13FO5/c1-17-11(15)9(10(14)12(16)18-2)7-3-5-8(13)6-4-7/h3-6,9-10,14H,1-2H3
InChIKeyBABMRCJGHOIALS-UHFFFAOYSA-N
MW256.23 g/mol
LogP0.62
Rot. Bonds4

About dimethyl 2-(4-fluorophenyl)-3-hydroxybutanedioate

dimethyl 2-(4-fluorophenyl)-3-hydroxybutanedioate (PubChem CID 102044798) has the molecular formula C12H13FO5 and a molecular weight of 256.23 g/mol. Its IUPAC name is dimethyl 2-(4-fluorophenyl)-3-hydroxybutanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-fluorophenyl)-3-hydroxybutanedioate
PubChem CID102044798
Molecular FormulaC12H13FO5
Molecular Weight256.23 g/mol
Exact Mass256.07
IUPAC Namedimethyl 2-(4-fluorophenyl)-3-hydroxybutanedioate
SMILESCOC(=O)C(O)C(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C12H13FO5/c1-17-11(15)9(10(14)12(16)18-2)7-3-5-8(13)6-4-7/h3-6,9-10,14H,1-2H3
InChIKeyBABMRCJGHOIALS-UHFFFAOYSA-N
XLogP0.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl phenyllactate, (+-)-
CID 6429708
Methyl 3-hydroxy-2-phenylpropanoate
CID 239086
Methyl 2-hydroxy-3-phenylpropanoate
CID 518800
(S)-methyl 2-hydroxy-3-phenylpropanoate
CID 5289077
(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 23644579
2-(4-Fluorophenyl)succinic acid
CID 573248
Ethyl 2-(4-fluorophenyl)-3-hydroxypropanoate
CID 127032413
2-Benzyl-2-hydroxybutanedioic acid
CID 152197
methyl (2R)-2-hydroxy-3-phenylpropanoate
CID 10986876
2-Hydroxy-3-methoxy-2-phenylpropanoic acid
CID 15078575
2,3-Dihydroxypropyl I+--methyl-4-(2-methylpropyl)benzeneacetate
CID 13175019
3-((4-Oxopentanoyl)oxy)-2-phenylpropanoic acid
CID 4625580

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-fluorophenyl)-3-hydroxybutanedioate?
The IUPAC name of dimethyl 2-(4-fluorophenyl)-3-hydroxybutanedioate (CID 102044798) is dimethyl 2-(4-fluorophenyl)-3-hydroxybutanedioate.
What is the SMILES notation for dimethyl 2-(4-fluorophenyl)-3-hydroxybutanedioate?
The canonical SMILES for dimethyl 2-(4-fluorophenyl)-3-hydroxybutanedioate is COC(=O)C(O)C(C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of dimethyl 2-(4-fluorophenyl)-3-hydroxybutanedioate?
The InChIKey is BABMRCJGHOIALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO5/c1-17-11(15)9(10(14)12(16)18-2)7-3-5-8(13)6-4-7/h3-6,9-10,14H,1-2H3.
What are the key properties of dimethyl 2-(4-fluorophenyl)-3-hydroxybutanedioate?
dimethyl 2-(4-fluorophenyl)-3-hydroxybutanedioate has a molecular weight of 256.23 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-fluorophenyl)-3-hydroxybutanedioate is sourced from PubChem (CID 102044798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).