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

C18H23FO3 — CID 54242932

IUPAC6-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCCc1ccc(F)cc1CCC1(C(C)C)CC(=O)CC(=O)O1
InChIInChI=1S/C18H23FO3/c1-4-13-5-6-15(19)9-14(13)7-8-18(12(2)3)11-16(20)10-17(21)22-18/h5-6,9,12H,4,7-8,10-11H2,1-3H3
InChIKeyQRGQXKIVOIMOHL-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.62
Rot. Bonds5

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

6-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 54242932) has the molecular formula C18H23FO3 and a molecular weight of 306.38 g/mol. Its IUPAC name is 6-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione
PubChem CID54242932
Molecular FormulaC18H23FO3
Molecular Weight306.38 g/mol
Exact Mass306.16
IUPAC Name6-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCCc1ccc(F)cc1CCC1(C(C)C)CC(=O)CC(=O)O1
InChIInChI=1S/C18H23FO3/c1-4-13-5-6-15(19)9-14(13)7-8-18(12(2)3)11-16(20)10-17(21)22-18/h5-6,9,12H,4,7-8,10-11H2,1-3H3
InChIKeyQRGQXKIVOIMOHL-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 6-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione (CID 54242932) is 6-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 6-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 6-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione is CCc1ccc(F)cc1CCC1(C(C)C)CC(=O)CC(=O)O1.
What is the InChIKey of 6-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The InChIKey is QRGQXKIVOIMOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO3/c1-4-13-5-6-15(19)9-14(13)7-8-18(12(2)3)11-16(20)10-17(21)22-18/h5-6,9,12H,4,7-8,10-11H2,1-3H3.
What are the key properties of 6-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
6-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 306.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-ethyl-5-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54242932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).