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

C17H21FO4 — CID 57020293

IUPAC3-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCC(C)C1CC(=O)C(CCc2ccc(F)cc2CO)C(=O)O1
InChIInChI=1S/C17H21FO4/c1-10(2)16-8-15(20)14(17(21)22-16)6-4-11-3-5-13(18)7-12(11)9-19/h3,5,7,10,14,16,19H,4,6,8-9H2,1-2H3
InChIKeyCGAPVIGKMBYGFM-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.41
Rot. Bonds5

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

3-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 57020293) has the molecular formula C17H21FO4 and a molecular weight of 308.35 g/mol. Its IUPAC name is 3-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione
PubChem CID57020293
Molecular FormulaC17H21FO4
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name3-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCC(C)C1CC(=O)C(CCc2ccc(F)cc2CO)C(=O)O1
InChIInChI=1S/C17H21FO4/c1-10(2)16-8-15(20)14(17(21)22-16)6-4-11-3-5-13(18)7-12(11)9-19/h3,5,7,10,14,16,19H,4,6,8-9H2,1-2H3
InChIKeyCGAPVIGKMBYGFM-UHFFFAOYSA-N
XLogP2.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.41
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 3-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 3-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione (CID 57020293) is 3-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 3-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 3-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione is CC(C)C1CC(=O)C(CCc2ccc(F)cc2CO)C(=O)O1.
What is the InChIKey of 3-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione?
The InChIKey is CGAPVIGKMBYGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO4/c1-10(2)16-8-15(20)14(17(21)22-16)6-4-11-3-5-13(18)7-12(11)9-19/h3,5,7,10,14,16,19H,4,6,8-9H2,1-2H3.
What are the key properties of 3-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione?
3-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 308.35 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 57020293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).