methyl 2-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate

C17H22F2O4 — CID 57269554

IUPACmethyl 2-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
SMILESCOC(=O)C(CCc1ccc(F)cc1F)C(=O)CC(O)C(C)C
InChIInChI=1S/C17H22F2O4/c1-10(2)15(20)9-16(21)13(17(22)23-3)7-5-11-4-6-12(18)8-14(11)19/h4,6,8,10,13,15,20H,5,7,9H2,1-3H3
InChIKeyOBMXUDIBZQGLPI-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.66
Rot. Bonds8

About methyl 2-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate

methyl 2-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate (PubChem CID 57269554) has the molecular formula C17H22F2O4 and a molecular weight of 328.36 g/mol. Its IUPAC name is methyl 2-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
PubChem CID57269554
Molecular FormulaC17H22F2O4
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Namemethyl 2-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
SMILESCOC(=O)C(CCc1ccc(F)cc1F)C(=O)CC(O)C(C)C
InChIInChI=1S/C17H22F2O4/c1-10(2)15(20)9-16(21)13(17(22)23-3)7-5-11-4-6-12(18)8-14(11)19/h4,6,8,10,13,15,20H,5,7,9H2,1-3H3
InChIKeyOBMXUDIBZQGLPI-UHFFFAOYSA-N
XLogP2.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The IUPAC name of methyl 2-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate (CID 57269554) is methyl 2-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate.
What is the SMILES notation for methyl 2-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The canonical SMILES for methyl 2-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate is COC(=O)C(CCc1ccc(F)cc1F)C(=O)CC(O)C(C)C.
What is the InChIKey of methyl 2-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The InChIKey is OBMXUDIBZQGLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O4/c1-10(2)15(20)9-16(21)13(17(22)23-3)7-5-11-4-6-12(18)8-14(11)19/h4,6,8,10,13,15,20H,5,7,9H2,1-3H3.
What are the key properties of methyl 2-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
methyl 2-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate has a molecular weight of 328.36 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate is sourced from PubChem (CID 57269554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).