ethyl 2-[4-(4-fluorophenyl)-2-oxocyclohexyl]acetate

C16H19FO3 — CID 91222586

IUPACethyl 2-[4-(4-fluorophenyl)-2-oxocyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C16H19FO3/c1-2-20-16(19)10-13-4-3-12(9-15(13)18)11-5-7-14(17)8-6-11/h5-8,12-13H,2-4,9-10H2,1H3
InChIKeyRXXQOTNVYLJWRQ-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.23
Rot. Bonds4

About ethyl 2-[4-(4-fluorophenyl)-2-oxocyclohexyl]acetate

ethyl 2-[4-(4-fluorophenyl)-2-oxocyclohexyl]acetate (PubChem CID 91222586) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenyl)-2-oxocyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenyl)-2-oxocyclohexyl]acetate
PubChem CID91222586
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Nameethyl 2-[4-(4-fluorophenyl)-2-oxocyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C16H19FO3/c1-2-20-16(19)10-13-4-3-12(9-15(13)18)11-5-7-14(17)8-6-11/h5-8,12-13H,2-4,9-10H2,1H3
InChIKeyRXXQOTNVYLJWRQ-UHFFFAOYSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenyl)-2-oxocyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-(4-fluorophenyl)-2-oxocyclohexyl]acetate (CID 91222586) is ethyl 2-[4-(4-fluorophenyl)-2-oxocyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenyl)-2-oxocyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenyl)-2-oxocyclohexyl]acetate is CCOC(=O)CC1CCC(c2ccc(F)cc2)CC1=O.
What is the InChIKey of ethyl 2-[4-(4-fluorophenyl)-2-oxocyclohexyl]acetate?
The InChIKey is RXXQOTNVYLJWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3/c1-2-20-16(19)10-13-4-3-12(9-15(13)18)11-5-7-14(17)8-6-11/h5-8,12-13H,2-4,9-10H2,1H3.
What are the key properties of ethyl 2-[4-(4-fluorophenyl)-2-oxocyclohexyl]acetate?
ethyl 2-[4-(4-fluorophenyl)-2-oxocyclohexyl]acetate has a molecular weight of 278.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluorophenyl)-2-oxocyclohexyl]acetate is sourced from PubChem (CID 91222586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).