ethyl 6-(4-chloro-3-fluorophenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate

C15H14ClFO4 — CID 58878386

IUPACethyl 6-(4-chloro-3-fluorophenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1C(O)=CC(=O)CC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H14ClFO4/c1-2-21-15(20)14-10(6-9(18)7-13(14)19)8-3-4-11(16)12(17)5-8/h3-5,7,10,14,19H,2,6H2,1H3
InChIKeyZYWWMNOYSVNPIR-UHFFFAOYSA-N
MW312.72 g/mol
LogP3.16
Rot. Bonds3

About ethyl 6-(4-chloro-3-fluorophenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate

ethyl 6-(4-chloro-3-fluorophenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 58878386) has the molecular formula C15H14ClFO4 and a molecular weight of 312.72 g/mol. Its IUPAC name is ethyl 6-(4-chloro-3-fluorophenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chloro-3-fluorophenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID58878386
Molecular FormulaC15H14ClFO4
Molecular Weight312.72 g/mol
Exact Mass312.06
IUPAC Nameethyl 6-(4-chloro-3-fluorophenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1C(O)=CC(=O)CC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H14ClFO4/c1-2-21-15(20)14-10(6-9(18)7-13(14)19)8-3-4-11(16)12(17)5-8/h3-5,7,10,14,19H,2,6H2,1H3
InChIKeyZYWWMNOYSVNPIR-UHFFFAOYSA-N
XLogP3.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chloro-3-fluorophenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 6-(4-chloro-3-fluorophenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate (CID 58878386) is ethyl 6-(4-chloro-3-fluorophenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(4-chloro-3-fluorophenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(4-chloro-3-fluorophenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate is CCOC(=O)C1C(O)=CC(=O)CC1c1ccc(Cl)c(F)c1.
What is the InChIKey of ethyl 6-(4-chloro-3-fluorophenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is ZYWWMNOYSVNPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFO4/c1-2-21-15(20)14-10(6-9(18)7-13(14)19)8-3-4-11(16)12(17)5-8/h3-5,7,10,14,19H,2,6H2,1H3.
What are the key properties of ethyl 6-(4-chloro-3-fluorophenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
ethyl 6-(4-chloro-3-fluorophenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 312.72 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chloro-3-fluorophenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 58878386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).