3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid

C15H19FO4 — CID 79709241

IUPAC3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid
SMILESCC(C)OCCOCc1cc(F)cc(C=CC(=O)O)c1
InChIInChI=1S/C15H19FO4/c1-11(2)20-6-5-19-10-13-7-12(3-4-15(17)18)8-14(16)9-13/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,17,18)
InChIKeyQJWBNJZBWRJDGH-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.87
Rot. Bonds8

About 3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid

3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 79709241) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid
PubChem CID79709241
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid
SMILESCC(C)OCCOCc1cc(F)cc(C=CC(=O)O)c1
InChIInChI=1S/C15H19FO4/c1-11(2)20-6-5-19-10-13-7-12(3-4-15(17)18)8-14(16)9-13/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,17,18)
InChIKeyQJWBNJZBWRJDGH-UHFFFAOYSA-N
XLogP2.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-dimethyl-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905054
3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid
CID 79709722
3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 79709008
(E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 106531407
(E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061618
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239
(E)-3-[3-fluoro-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663961
5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid
CID 63292747
3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 79709475
3-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055
3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79708588
(E)-3-[2-fluoro-5-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233124

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid (CID 79709241) is 3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid is CC(C)OCCOCc1cc(F)cc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is QJWBNJZBWRJDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4/c1-11(2)20-6-5-19-10-13-7-12(3-4-15(17)18)8-14(16)9-13/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid?
3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 282.31 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 79709241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).