methyl 5-hydroxy-6-methyl-3-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]heptanoate

C17H21F3O4 — CID 57096323

IUPACmethyl 5-hydroxy-6-methyl-3-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]heptanoate
SMILESCOC(=O)C(CCc1cc(F)c(F)c(F)c1)C(=O)CC(O)C(C)C
InChIInChI=1S/C17H21F3O4/c1-9(2)14(21)8-15(22)11(17(23)24-3)5-4-10-6-12(18)16(20)13(19)7-10/h6-7,9,11,14,21H,4-5,8H2,1-3H3
InChIKeySLVCNNYAHCSLBL-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.80
Rot. Bonds8

About methyl 5-hydroxy-6-methyl-3-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]heptanoate

methyl 5-hydroxy-6-methyl-3-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]heptanoate (PubChem CID 57096323) has the molecular formula C17H21F3O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is methyl 5-hydroxy-6-methyl-3-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]heptanoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-6-methyl-3-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]heptanoate
PubChem CID57096323
Molecular FormulaC17H21F3O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Namemethyl 5-hydroxy-6-methyl-3-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]heptanoate
SMILESCOC(=O)C(CCc1cc(F)c(F)c(F)c1)C(=O)CC(O)C(C)C
InChIInChI=1S/C17H21F3O4/c1-9(2)14(21)8-15(22)11(17(23)24-3)5-4-10-6-12(18)16(20)13(19)7-10/h6-7,9,11,14,21H,4-5,8H2,1-3H3
InChIKeySLVCNNYAHCSLBL-UHFFFAOYSA-N
XLogP2.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-6-methyl-3-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]heptanoate?
The IUPAC name of methyl 5-hydroxy-6-methyl-3-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]heptanoate (CID 57096323) is methyl 5-hydroxy-6-methyl-3-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]heptanoate.
What is the SMILES notation for methyl 5-hydroxy-6-methyl-3-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]heptanoate?
The canonical SMILES for methyl 5-hydroxy-6-methyl-3-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]heptanoate is COC(=O)C(CCc1cc(F)c(F)c(F)c1)C(=O)CC(O)C(C)C.
What is the InChIKey of methyl 5-hydroxy-6-methyl-3-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]heptanoate?
The InChIKey is SLVCNNYAHCSLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O4/c1-9(2)14(21)8-15(22)11(17(23)24-3)5-4-10-6-12(18)16(20)13(19)7-10/h6-7,9,11,14,21H,4-5,8H2,1-3H3.
What are the key properties of methyl 5-hydroxy-6-methyl-3-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]heptanoate?
methyl 5-hydroxy-6-methyl-3-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]heptanoate has a molecular weight of 346.35 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-6-methyl-3-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]heptanoate is sourced from PubChem (CID 57096323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).