methyl 6-[3-(4-fluorophenyl)propyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate

C17H19FO4 — CID 90335658

IUPACmethyl 6-[3-(4-fluorophenyl)propyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(O)=CC(=O)CC1CCCc1ccc(F)cc1
InChIInChI=1S/C17H19FO4/c1-22-17(21)16-12(9-14(19)10-15(16)20)4-2-3-11-5-7-13(18)8-6-11/h5-8,10,12,16,20H,2-4,9H2,1H3
InChIKeyWCUGIXZMXBDXDT-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.97
Rot. Bonds5

About methyl 6-[3-(4-fluorophenyl)propyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate

methyl 6-[3-(4-fluorophenyl)propyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 90335658) has the molecular formula C17H19FO4 and a molecular weight of 306.33 g/mol. Its IUPAC name is methyl 6-[3-(4-fluorophenyl)propyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(4-fluorophenyl)propyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID90335658
Molecular FormulaC17H19FO4
Molecular Weight306.33 g/mol
Exact Mass306.13
IUPAC Namemethyl 6-[3-(4-fluorophenyl)propyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(O)=CC(=O)CC1CCCc1ccc(F)cc1
InChIInChI=1S/C17H19FO4/c1-22-17(21)16-12(9-14(19)10-15(16)20)4-2-3-11-5-7-13(18)8-6-11/h5-8,10,12,16,20H,2-4,9H2,1H3
InChIKeyWCUGIXZMXBDXDT-UHFFFAOYSA-N
XLogP2.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(4-fluorophenyl)propyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 6-[3-(4-fluorophenyl)propyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate (CID 90335658) is methyl 6-[3-(4-fluorophenyl)propyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 6-[3-(4-fluorophenyl)propyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 6-[3-(4-fluorophenyl)propyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate is COC(=O)C1C(O)=CC(=O)CC1CCCc1ccc(F)cc1.
What is the InChIKey of methyl 6-[3-(4-fluorophenyl)propyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is WCUGIXZMXBDXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO4/c1-22-17(21)16-12(9-14(19)10-15(16)20)4-2-3-11-5-7-13(18)8-6-11/h5-8,10,12,16,20H,2-4,9H2,1H3.
What are the key properties of methyl 6-[3-(4-fluorophenyl)propyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
methyl 6-[3-(4-fluorophenyl)propyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 306.33 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(4-fluorophenyl)propyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 90335658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).