ethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate

C12H14ClFO4 — CID 117443299

IUPACethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(C)c(Cl)c(OC)c1F
InChIInChI=1S/C12H14ClFO4/c1-4-18-12(16)10(15)7-5-6(2)8(13)11(17-3)9(7)14/h5,10,15H,4H2,1-3H3
InChIKeyNYDVMHZFXRGIEV-UHFFFAOYSA-N
MW276.69 g/mol
LogP2.39
Rot. Bonds4

About ethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate

ethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate (PubChem CID 117443299) has the molecular formula C12H14ClFO4 and a molecular weight of 276.69 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate
PubChem CID117443299
Molecular FormulaC12H14ClFO4
Molecular Weight276.69 g/mol
Exact Mass276.06
IUPAC Nameethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(C)c(Cl)c(OC)c1F
InChIInChI=1S/C12H14ClFO4/c1-4-18-12(16)10(15)7-5-6(2)8(13)11(17-3)9(7)14/h5,10,15H,4H2,1-3H3
InChIKeyNYDVMHZFXRGIEV-UHFFFAOYSA-N
XLogP2.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-fluoro-2-methoxy-4-methylphenyl)-2-hydroxyacetate
CID 117357394
ethyl 2-(3-chloro-4-fluoro-2-methoxyphenyl)-2-hydroxyacetate
CID 117411374
1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine
CID 117310383
ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate
CID 117433354
ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate
CID 117492085
ethyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-hydroxyacetate
CID 117361967
ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate
CID 117484496
ethyl 2-(3,5-dichloro-4-fluorophenyl)-2-hydroxyacetate
CID 117420956
ethyl 2-(2,4-difluoro-5-methoxyphenyl)-2-hydroxyacetate
CID 117367194
ethyl 2-(3-bromo-4-fluoro-2-methoxyphenyl)-2-hydroxyacetate
CID 117492087
ethyl 2-(5-chloro-2,3-dimethylphenyl)-2-hydroxyacetate
CID 117358770
ethyl 2-hydroxy-2-(2,4,5-trifluoro-3-hydroxyphenyl)acetate
CID 117108858

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate (CID 117443299) is ethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1cc(C)c(Cl)c(OC)c1F.
What is the InChIKey of ethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate?
The InChIKey is NYDVMHZFXRGIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO4/c1-4-18-12(16)10(15)7-5-6(2)8(13)11(17-3)9(7)14/h5,10,15H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate?
ethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate has a molecular weight of 276.69 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117443299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).