1-(4-fluorophenyl)-3-[4-hydroxy-2-(3-hydroxypropyl)phenyl]prop-2-en-1-one

C18H17FO3 — CID 141048426

IUPAC1-(4-fluorophenyl)-3-[4-hydroxy-2-(3-hydroxypropyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)cc1CCCO)c1ccc(F)cc1
InChIInChI=1S/C18H17FO3/c19-16-7-3-14(4-8-16)18(22)10-6-13-5-9-17(21)12-15(13)2-1-11-20/h3-10,12,20-21H,1-2,11H2
InChIKeyPIZBQVPZTZYSIL-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.35
Rot. Bonds6

About 1-(4-fluorophenyl)-3-[4-hydroxy-2-(3-hydroxypropyl)phenyl]prop-2-en-1-one

1-(4-fluorophenyl)-3-[4-hydroxy-2-(3-hydroxypropyl)phenyl]prop-2-en-1-one (PubChem CID 141048426) has the molecular formula C18H17FO3 and a molecular weight of 300.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-hydroxy-2-(3-hydroxypropyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-hydroxy-2-(3-hydroxypropyl)phenyl]prop-2-en-1-one
PubChem CID141048426
Molecular FormulaC18H17FO3
Molecular Weight300.33 g/mol
Exact Mass300.12
IUPAC Name1-(4-fluorophenyl)-3-[4-hydroxy-2-(3-hydroxypropyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)cc1CCCO)c1ccc(F)cc1
InChIInChI=1S/C18H17FO3/c19-16-7-3-14(4-8-16)18(22)10-6-13-5-9-17(21)12-15(13)2-1-11-20/h3-10,12,20-21H,1-2,11H2
InChIKeyPIZBQVPZTZYSIL-UHFFFAOYSA-N
XLogP3.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-hydroxy-2-(3-hydroxypropyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-hydroxy-2-(3-hydroxypropyl)phenyl]prop-2-en-1-one (CID 141048426) is 1-(4-fluorophenyl)-3-[4-hydroxy-2-(3-hydroxypropyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-hydroxy-2-(3-hydroxypropyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-hydroxy-2-(3-hydroxypropyl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(O)cc1CCCO)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-hydroxy-2-(3-hydroxypropyl)phenyl]prop-2-en-1-one?
The InChIKey is PIZBQVPZTZYSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO3/c19-16-7-3-14(4-8-16)18(22)10-6-13-5-9-17(21)12-15(13)2-1-11-20/h3-10,12,20-21H,1-2,11H2.
What are the key properties of 1-(4-fluorophenyl)-3-[4-hydroxy-2-(3-hydroxypropyl)phenyl]prop-2-en-1-one?
1-(4-fluorophenyl)-3-[4-hydroxy-2-(3-hydroxypropyl)phenyl]prop-2-en-1-one has a molecular weight of 300.33 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-hydroxy-2-(3-hydroxypropyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 141048426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).