3-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione

C18H23FO3 — CID 57015565

IUPAC3-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCCc1ccc(F)cc1CCC1C(=O)CC(C(C)C)OC1=O
InChIInChI=1S/C18H23FO3/c1-4-12-5-7-14(19)9-13(12)6-8-15-16(20)10-17(11(2)3)22-18(15)21/h5,7,9,11,15,17H,4,6,8,10H2,1-3H3
InChIKeyKZIMRUCUIHLGPN-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.48
Rot. Bonds5

About 3-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione

3-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 57015565) has the molecular formula C18H23FO3 and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name3-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione
PubChem CID57015565
Molecular FormulaC18H23FO3
Molecular Weight306.38 g/mol
Exact Mass306.16
IUPAC Name3-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCCc1ccc(F)cc1CCC1C(=O)CC(C(C)C)OC1=O
InChIInChI=1S/C18H23FO3/c1-4-12-5-7-14(19)9-13(12)6-8-15-16(20)10-17(11(2)3)22-18(15)21/h5,7,9,11,15,17H,4,6,8,10H2,1-3H3
InChIKeyKZIMRUCUIHLGPN-UHFFFAOYSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione with MolForge

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Related Compounds

Ethyl alpha-benzylacetoacetate
CID 246929
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Ethyl beta-oxo-alpha-phenylbenzenebutanoate
CID 95325
Ethyl 3-oxo-4-phenyl-2-(propan-2-yl)butanoate
CID 10490780
3-(4-Fluoro-phenyl)-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 18756309
(4R)-6-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-hydroxyoxan-2-one
CID 44296013
Ethyl 2~5~-oxo-2~2~,2~3~,2~4~,2~5~-tetrahydro(1~1~,2~1~:2~3~,3~1~-terphenyl)-2~4~-carboxylate
CID 223855
6-(3-isopropylphenethyl)-6-cyclopentyl-dihydro-3H-pyran-2,4-dione
CID 10471727
6-Cyclopentyl-6-[2-(4-isopropylphenyl)ethyl]tetrahydropyran-2,4-dione
CID 16076105
6-(3-ethylphenethyl)-6-cyclopentyl-dihydro-3H-pyran-2,4-dione
CID 16076108
Ethyl 3-oxo-5-phenylpentanoate
CID 61162
6-Methyl-3,4-diphenyloxan-2-one
CID 100080

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 3-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione (CID 57015565) is 3-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 3-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 3-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione is CCc1ccc(F)cc1CCC1C(=O)CC(C(C)C)OC1=O.
What is the InChIKey of 3-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The InChIKey is KZIMRUCUIHLGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO3/c1-4-12-5-7-14(19)9-13(12)6-8-15-16(20)10-17(11(2)3)22-18(15)21/h5,7,9,11,15,17H,4,6,8,10H2,1-3H3.
What are the key properties of 3-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
3-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 306.38 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 57015565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).