ethyl 6-(3-fluoro-4-methylphenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate

C16H17FO4 — CID 58878425

IUPACethyl 6-(3-fluoro-4-methylphenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1C(O)=CC(=O)CC1c1ccc(C)c(F)c1
InChIInChI=1S/C16H17FO4/c1-3-21-16(20)15-12(7-11(18)8-14(15)19)10-5-4-9(2)13(17)6-10/h4-6,8,12,15,19H,3,7H2,1-2H3
InChIKeyQLJWYEJBUVIJEL-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.81
Rot. Bonds3

About ethyl 6-(3-fluoro-4-methylphenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate

ethyl 6-(3-fluoro-4-methylphenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 58878425) has the molecular formula C16H17FO4 and a molecular weight of 292.31 g/mol. Its IUPAC name is ethyl 6-(3-fluoro-4-methylphenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-fluoro-4-methylphenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID58878425
Molecular FormulaC16H17FO4
Molecular Weight292.31 g/mol
Exact Mass292.11
IUPAC Nameethyl 6-(3-fluoro-4-methylphenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1C(O)=CC(=O)CC1c1ccc(C)c(F)c1
InChIInChI=1S/C16H17FO4/c1-3-21-16(20)15-12(7-11(18)8-14(15)19)10-5-4-9(2)13(17)6-10/h4-6,8,12,15,19H,3,7H2,1-2H3
InChIKeyQLJWYEJBUVIJEL-UHFFFAOYSA-N
XLogP2.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-fluoro-4-methylphenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 6-(3-fluoro-4-methylphenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate (CID 58878425) is ethyl 6-(3-fluoro-4-methylphenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(3-fluoro-4-methylphenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(3-fluoro-4-methylphenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate is CCOC(=O)C1C(O)=CC(=O)CC1c1ccc(C)c(F)c1.
What is the InChIKey of ethyl 6-(3-fluoro-4-methylphenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is QLJWYEJBUVIJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO4/c1-3-21-16(20)15-12(7-11(18)8-14(15)19)10-5-4-9(2)13(17)6-10/h4-6,8,12,15,19H,3,7H2,1-2H3.
What are the key properties of ethyl 6-(3-fluoro-4-methylphenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
ethyl 6-(3-fluoro-4-methylphenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 292.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-fluoro-4-methylphenyl)-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 58878425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).