5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid

C17H15FO3 — CID 76994576

IUPAC5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1COCC=Cc1ccccc1
InChIInChI=1S/C17H15FO3/c18-15-9-8-14(16(11-15)17(19)20)12-21-10-4-7-13-5-2-1-3-6-13/h1-9,11H,10,12H2,(H,19,20)
InChIKeyADTKTZWJYRPWFI-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.75
Rot. Bonds6

About 5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid

5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid (PubChem CID 76994576) has the molecular formula C17H15FO3 and a molecular weight of 286.30 g/mol. Its IUPAC name is 5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid
PubChem CID76994576
Molecular FormulaC17H15FO3
Molecular Weight286.30 g/mol
Exact Mass286.10
IUPAC Name5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1COCC=Cc1ccccc1
InChIInChI=1S/C17H15FO3/c18-15-9-8-14(16(11-15)17(19)20)12-21-10-4-7-13-5-2-1-3-6-13/h1-9,11H,10,12H2,(H,19,20)
InChIKeyADTKTZWJYRPWFI-UHFFFAOYSA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid?
The IUPAC name of 5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid (CID 76994576) is 5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid is O=C(O)c1cc(F)ccc1COCC=Cc1ccccc1.
What is the InChIKey of 5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid?
The InChIKey is ADTKTZWJYRPWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO3/c18-15-9-8-14(16(11-15)17(19)20)12-21-10-4-7-13-5-2-1-3-6-13/h1-9,11H,10,12H2,(H,19,20).
What are the key properties of 5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid?
5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid has a molecular weight of 286.30 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid is sourced from PubChem (CID 76994576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).