3-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione

C17H21FO3 — CID 57244490

IUPAC3-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCc1c(F)cccc1CCC1C(=O)CC(C(C)C)OC1=O
InChIInChI=1S/C17H21FO3/c1-10(2)16-9-15(19)13(17(20)21-16)8-7-12-5-4-6-14(18)11(12)3/h4-6,10,13,16H,7-9H2,1-3H3
InChIKeyLFGHOFSDZHOYJZ-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.22
Rot. Bonds4

About 3-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione

3-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 57244490) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name3-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
PubChem CID57244490
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name3-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCc1c(F)cccc1CCC1C(=O)CC(C(C)C)OC1=O
InChIInChI=1S/C17H21FO3/c1-10(2)16-9-15(19)13(17(20)21-16)8-7-12-5-4-6-14(18)11(12)3/h4-6,10,13,16H,7-9H2,1-3H3
InChIKeyLFGHOFSDZHOYJZ-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.22
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 3-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 3-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione (CID 57244490) is 3-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 3-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 3-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione is Cc1c(F)cccc1CCC1C(=O)CC(C(C)C)OC1=O.
What is the InChIKey of 3-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The InChIKey is LFGHOFSDZHOYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO3/c1-10(2)16-9-15(19)13(17(20)21-16)8-7-12-5-4-6-14(18)11(12)3/h4-6,10,13,16H,7-9H2,1-3H3.
What are the key properties of 3-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
3-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 292.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 57244490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).