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

C18H25FO4 — CID 57275509

IUPACethyl 2-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
SMILESCCOC(=O)C(CCc1cccc(F)c1)C(=O)CC(O)C(C)C
InChIInChI=1S/C18H25FO4/c1-4-23-18(22)15(17(21)11-16(20)12(2)3)9-8-13-6-5-7-14(19)10-13/h5-7,10,12,15-16,20H,4,8-9,11H2,1-3H3
InChIKeyQDOSPMNBBCWRRO-UHFFFAOYSA-N
MW324.39 g/mol
LogP2.91
Rot. Bonds9

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

ethyl 2-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate (PubChem CID 57275509) has the molecular formula C18H25FO4 and a molecular weight of 324.39 g/mol. Its IUPAC name is ethyl 2-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate.

Molecular Properties

Compound Nameethyl 2-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
PubChem CID57275509
Molecular FormulaC18H25FO4
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Nameethyl 2-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
SMILESCCOC(=O)C(CCc1cccc(F)c1)C(=O)CC(O)C(C)C
InChIInChI=1S/C18H25FO4/c1-4-23-18(22)15(17(21)11-16(20)12(2)3)9-8-13-6-5-7-14(19)10-13/h5-7,10,12,15-16,20H,4,8-9,11H2,1-3H3
InChIKeyQDOSPMNBBCWRRO-UHFFFAOYSA-N
XLogP2.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.91
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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Related Compounds

Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate
CID 16725267
3-(4-Fluoro-phenyl)-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 18756309
2-(4-(4-Fluorophenyl)-2,2-dimethyltetrahydro-2H-pyran-4-YL)acetic acid
CID 3253645
1-(4-Fluorophenyl)-5-hydroxydodecan-3-one
CID 137432122
1-(4-Fluorophenyl)-5-hydroxydecan-3-one
CID 137432349
Diethyl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2868958
Diethyl 2,6-dihydroxy-2,6-bis(nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate
CID 4283401
Ethyl 2-(2-fluorobenzyl)-3-oxobutanoate
CID 2758957
tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentanoate
CID 11065778
Dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2878225
8-Acetyl-12-hydroxy-14-phenyltetradecanoic acid
CID 90673282

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The IUPAC name of ethyl 2-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate (CID 57275509) is ethyl 2-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate.
What is the SMILES notation for ethyl 2-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The canonical SMILES for ethyl 2-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate is CCOC(=O)C(CCc1cccc(F)c1)C(=O)CC(O)C(C)C.
What is the InChIKey of ethyl 2-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The InChIKey is QDOSPMNBBCWRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FO4/c1-4-23-18(22)15(17(21)11-16(20)12(2)3)9-8-13-6-5-7-14(19)10-13/h5-7,10,12,15-16,20H,4,8-9,11H2,1-3H3.
What are the key properties of ethyl 2-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
ethyl 2-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate has a molecular weight of 324.39 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate is sourced from PubChem (CID 57275509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).