ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate

C12H12Cl2F2O3 — CID 79366289

IUPACethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(F)C(C)(O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2F2O3/c1-3-19-11(17)10(16)12(2,18)6-4-9(15)8(14)5-7(6)13/h4-5,10,18H,3H2,1-2H3
InChIKeyJGLYKPSVSIPESV-UHFFFAOYSA-N
MW313.13 g/mol
LogP3.24
Rot. Bonds4

About ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate

ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate (PubChem CID 79366289) has the molecular formula C12H12Cl2F2O3 and a molecular weight of 313.13 g/mol. Its IUPAC name is ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate
PubChem CID79366289
Molecular FormulaC12H12Cl2F2O3
Molecular Weight313.13 g/mol
Exact Mass312.01
IUPAC Nameethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(F)C(C)(O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2F2O3/c1-3-19-11(17)10(16)12(2,18)6-4-9(15)8(14)5-7(6)13/h4-5,10,18H,3H2,1-2H3
InChIKeyJGLYKPSVSIPESV-UHFFFAOYSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate
CID 63523954
ethyl 2-fluoro-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 79366999
ethyl 2-fluoro-3-(3-fluorophenyl)-3-hydroxybutanoate
CID 79367020
ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate
CID 79366646
methyl 2-(2,4-dichloro-5-fluorophenyl)-2-hydroxypropanoate
CID 62214465
ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate
CID 124511842
2-(2,4-dichloro-5-fluorophenyl)-1,1-difluoropropan-2-amine
CID 131580102
2-amino-2-(2,4-dichloro-5-fluorophenyl)propan-1-ol
CID 61056644
2-(2,4-dichloro-5-fluorophenyl)-4-methylpentan-2-ol
CID 60928779
ethyl 2-fluoro-3-hydroxy-3-methylhexanoate
CID 79366281
2-(2,4-dichloro-5-fluorophenyl)-4-ethyloctan-2-ol
CID 63407052
ethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 168860146

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate?
The IUPAC name of ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate (CID 79366289) is ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate.
What is the SMILES notation for ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate?
The canonical SMILES for ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate is CCOC(=O)C(F)C(C)(O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate?
The InChIKey is JGLYKPSVSIPESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2F2O3/c1-3-19-11(17)10(16)12(2,18)6-4-9(15)8(14)5-7(6)13/h4-5,10,18H,3H2,1-2H3.
What are the key properties of ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate?
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate has a molecular weight of 313.13 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate is sourced from PubChem (CID 79366289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).