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

C17H23FO4 — CID 57026568

IUPACmethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
SMILESCOC(=O)C(CCc1ccc(F)cc1)C(=O)CC(O)C(C)C
InChIInChI=1S/C17H23FO4/c1-11(2)15(19)10-16(20)14(17(21)22-3)9-6-12-4-7-13(18)8-5-12/h4-5,7-8,11,14-15,19H,6,9-10H2,1-3H3
InChIKeyULPCNTPOPKBLNX-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.52
Rot. Bonds8

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

methyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate (PubChem CID 57026568) has the molecular formula C17H23FO4 and a molecular weight of 310.36 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
PubChem CID57026568
Molecular FormulaC17H23FO4
Molecular Weight310.36 g/mol
Exact Mass310.16
IUPAC Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
SMILESCOC(=O)C(CCc1ccc(F)cc1)C(=O)CC(O)C(C)C
InChIInChI=1S/C17H23FO4/c1-11(2)15(19)10-16(20)14(17(21)22-3)9-6-12-4-7-13(18)8-5-12/h4-5,7-8,11,14-15,19H,6,9-10H2,1-3H3
InChIKeyULPCNTPOPKBLNX-UHFFFAOYSA-N
XLogP2.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.52
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-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate (CID 57026568) is methyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate is COC(=O)C(CCc1ccc(F)cc1)C(=O)CC(O)C(C)C.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The InChIKey is ULPCNTPOPKBLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO4/c1-11(2)15(19)10-16(20)14(17(21)22-3)9-6-12-4-7-13(18)8-5-12/h4-5,7-8,11,14-15,19H,6,9-10H2,1-3H3.
What are the key properties of methyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
methyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate has a molecular weight of 310.36 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate is sourced from PubChem (CID 57026568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).