[4-(2-hydroxypropan-2-yl)phenyl] 2-fluoroprop-2-enoate

C12H13FO3 — CID 129146398

IUPAC[4-(2-hydroxypropan-2-yl)phenyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)Oc1ccc(C(C)(C)O)cc1
InChIInChI=1S/C12H13FO3/c1-8(13)11(14)16-10-6-4-9(5-7-10)12(2,3)15/h4-7,15H,1H2,2-3H3
InChIKeyPXJJRQGKKXUABD-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.30
Rot. Bonds3

About [4-(2-hydroxypropan-2-yl)phenyl] 2-fluoroprop-2-enoate

[4-(2-hydroxypropan-2-yl)phenyl] 2-fluoroprop-2-enoate (PubChem CID 129146398) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is [4-(2-hydroxypropan-2-yl)phenyl] 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name[4-(2-hydroxypropan-2-yl)phenyl] 2-fluoroprop-2-enoate
PubChem CID129146398
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name[4-(2-hydroxypropan-2-yl)phenyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)Oc1ccc(C(C)(C)O)cc1
InChIInChI=1S/C12H13FO3/c1-8(13)11(14)16-10-6-4-9(5-7-10)12(2,3)15/h4-7,15H,1H2,2-3H3
InChIKeyPXJJRQGKKXUABD-UHFFFAOYSA-N
XLogP2.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(2-hydroxypropan-2-yl)phenyl] 2-fluoroprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 170064878
[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 68830864
[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluoren-2-yl] 2-fluoroprop-2-enoate
CID 67472341
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate
CID 126558090
[4-[2-(4-acetyloxyphenyl)-1,1,1-trifluoropropan-2-yl]phenyl] acetate
CID 141290260
[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate
CID 150615601
2-[4-(2-hydroxypropan-2-yl)phenoxy]acetamide
CID 177146694
[1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroprop-2-enoyloxy)propan-2-yl]phenyl]propan-2-yl] 2-fluoroprop-2-enoate
CID 88604704
[4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate
CID 117332636
[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane
CID 123913573
[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 70129293

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxypropan-2-yl)phenyl] 2-fluoroprop-2-enoate?
The IUPAC name of [4-(2-hydroxypropan-2-yl)phenyl] 2-fluoroprop-2-enoate (CID 129146398) is [4-(2-hydroxypropan-2-yl)phenyl] 2-fluoroprop-2-enoate.
What is the SMILES notation for [4-(2-hydroxypropan-2-yl)phenyl] 2-fluoroprop-2-enoate?
The canonical SMILES for [4-(2-hydroxypropan-2-yl)phenyl] 2-fluoroprop-2-enoate is C=C(F)C(=O)Oc1ccc(C(C)(C)O)cc1.
What is the InChIKey of [4-(2-hydroxypropan-2-yl)phenyl] 2-fluoroprop-2-enoate?
The InChIKey is PXJJRQGKKXUABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-8(13)11(14)16-10-6-4-9(5-7-10)12(2,3)15/h4-7,15H,1H2,2-3H3.
What are the key properties of [4-(2-hydroxypropan-2-yl)phenyl] 2-fluoroprop-2-enoate?
[4-(2-hydroxypropan-2-yl)phenyl] 2-fluoroprop-2-enoate has a molecular weight of 224.23 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxypropan-2-yl)phenyl] 2-fluoroprop-2-enoate is sourced from PubChem (CID 129146398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).