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

C17H21FO4 — CID 54495319

IUPAC6-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCC(C)C1(CCc2ccc(F)cc2CO)CC(=O)CC(=O)O1
InChIInChI=1S/C17H21FO4/c1-11(2)17(9-15(20)8-16(21)22-17)6-5-12-3-4-14(18)7-13(12)10-19/h3-4,7,11,19H,5-6,8-10H2,1-2H3
InChIKeyXYQNNMQFRYIQIK-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.55
Rot. Bonds5

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

6-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 54495319) has the molecular formula C17H21FO4 and a molecular weight of 308.35 g/mol. Its IUPAC name is 6-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione
PubChem CID54495319
Molecular FormulaC17H21FO4
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name6-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCC(C)C1(CCc2ccc(F)cc2CO)CC(=O)CC(=O)O1
InChIInChI=1S/C17H21FO4/c1-11(2)17(9-15(20)8-16(21)22-17)6-5-12-3-4-14(18)7-13(12)10-19/h3-4,7,11,19H,5-6,8-10H2,1-2H3
InChIKeyXYQNNMQFRYIQIK-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
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 6-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 6-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione (CID 54495319) is 6-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 6-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 6-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione is CC(C)C1(CCc2ccc(F)cc2CO)CC(=O)CC(=O)O1.
What is the InChIKey of 6-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione?
The InChIKey is XYQNNMQFRYIQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO4/c1-11(2)17(9-15(20)8-16(21)22-17)6-5-12-3-4-14(18)7-13(12)10-19/h3-4,7,11,19H,5-6,8-10H2,1-2H3.
What are the key properties of 6-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione?
6-[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 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-fluoro-2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54495319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).