4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid

C12H13FO3 — CID 77053772

IUPAC4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)COc1cc(C)ccc1F
InChIInChI=1S/C12H13FO3/c1-8-3-4-10(13)11(5-8)16-7-9(2)6-12(14)15/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyBUGPIAWJLPEULC-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.54
Rot. Bonds4

About 4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid

4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid (PubChem CID 77053772) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid
PubChem CID77053772
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)COc1cc(C)ccc1F
InChIInChI=1S/C12H13FO3/c1-8-3-4-10(13)11(5-8)16-7-9(2)6-12(14)15/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyBUGPIAWJLPEULC-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-5-methylphenoxy)propan-2-one
CID 64855614
2-(2-fluoro-5-methylphenoxy)-N,N-dimethylacetamide
CID 64853369
(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
CID 83233156
2-(2,3-dichloroprop-2-enoxy)-1-fluoro-4-methylbenzene
CID 79173807
1-(2-fluoro-5-methylphenoxy)-3-(2-fluorophenyl)propan-2-one
CID 64854059
4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid
CID 77059520
2-[(2-fluoro-5-methylphenoxy)methyl]prop-2-en-1-amine
CID 103067314
(E)-4-(2-ethylphenoxy)-3-methylbut-2-enoic acid
CID 63775762
4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid
CID 77005489
N-cyclopropyl-N-ethyl-2-(2-fluoro-5-methylphenoxy)acetamide
CID 64854538
(E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid
CID 55236523
ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate
CID 66894663

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid (CID 77053772) is 4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid is CC(=CC(=O)O)COc1cc(C)ccc1F.
What is the InChIKey of 4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid?
The InChIKey is BUGPIAWJLPEULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-8-3-4-10(13)11(5-8)16-7-9(2)6-12(14)15/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid?
4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid has a molecular weight of 224.23 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid is sourced from PubChem (CID 77053772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).