ethyl 3-(3-chloro-4-hydroxyphenyl)-2-fluoro-3-hydroxypropanoate

C11H12ClFO4 — CID 79367010

IUPACethyl 3-(3-chloro-4-hydroxyphenyl)-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)C(O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C11H12ClFO4/c1-2-17-11(16)9(13)10(15)6-3-4-8(14)7(12)5-6/h3-5,9-10,14-15H,2H2,1H3
InChIKeyROMFYPBADXDYSV-UHFFFAOYSA-N
MW262.66 g/mol
LogP1.98
Rot. Bonds4

About ethyl 3-(3-chloro-4-hydroxyphenyl)-2-fluoro-3-hydroxypropanoate

ethyl 3-(3-chloro-4-hydroxyphenyl)-2-fluoro-3-hydroxypropanoate (PubChem CID 79367010) has the molecular formula C11H12ClFO4 and a molecular weight of 262.66 g/mol. Its IUPAC name is ethyl 3-(3-chloro-4-hydroxyphenyl)-2-fluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-4-hydroxyphenyl)-2-fluoro-3-hydroxypropanoate
PubChem CID79367010
Molecular FormulaC11H12ClFO4
Molecular Weight262.66 g/mol
Exact Mass262.04
IUPAC Nameethyl 3-(3-chloro-4-hydroxyphenyl)-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)C(O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C11H12ClFO4/c1-2-17-11(16)9(13)10(15)6-3-4-8(14)7(12)5-6/h3-5,9-10,14-15H,2H2,1H3
InChIKeyROMFYPBADXDYSV-UHFFFAOYSA-N
XLogP1.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.66
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-4-hydroxyphenyl)-2-fluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(3-chloro-4-hydroxyphenyl)-2-fluoro-3-hydroxypropanoate (CID 79367010) is ethyl 3-(3-chloro-4-hydroxyphenyl)-2-fluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(3-chloro-4-hydroxyphenyl)-2-fluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(3-chloro-4-hydroxyphenyl)-2-fluoro-3-hydroxypropanoate is CCOC(=O)C(F)C(O)c1ccc(O)c(Cl)c1.
What is the InChIKey of ethyl 3-(3-chloro-4-hydroxyphenyl)-2-fluoro-3-hydroxypropanoate?
The InChIKey is ROMFYPBADXDYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO4/c1-2-17-11(16)9(13)10(15)6-3-4-8(14)7(12)5-6/h3-5,9-10,14-15H,2H2,1H3.
What are the key properties of ethyl 3-(3-chloro-4-hydroxyphenyl)-2-fluoro-3-hydroxypropanoate?
ethyl 3-(3-chloro-4-hydroxyphenyl)-2-fluoro-3-hydroxypropanoate has a molecular weight of 262.66 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-4-hydroxyphenyl)-2-fluoro-3-hydroxypropanoate is sourced from PubChem (CID 79367010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).