2-methylprop-2-enyl 3-(4-fluorophenyl)propanoate

C13H15FO2 — CID 78833084

IUPAC2-methylprop-2-enyl 3-(4-fluorophenyl)propanoate
SMILESC=C(C)COC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C13H15FO2/c1-10(2)9-16-13(15)8-5-11-3-6-12(14)7-4-11/h3-4,6-7H,1,5,8-9H2,2H3
InChIKeyLCGRDPMGXPQZHM-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.88
Rot. Bonds5

About 2-methylprop-2-enyl 3-(4-fluorophenyl)propanoate

2-methylprop-2-enyl 3-(4-fluorophenyl)propanoate (PubChem CID 78833084) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-methylprop-2-enyl 3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Name2-methylprop-2-enyl 3-(4-fluorophenyl)propanoate
PubChem CID78833084
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name2-methylprop-2-enyl 3-(4-fluorophenyl)propanoate
SMILESC=C(C)COC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C13H15FO2/c1-10(2)9-16-13(15)8-5-11-3-6-12(14)7-4-11/h3-4,6-7H,1,5,8-9H2,2H3
InChIKeyLCGRDPMGXPQZHM-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-(3-methylbut-3-enyl)benzene
CID 24721825
[2-(2-acetylanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate
CID 8552631
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-fluorophenyl)propanoate
CID 8553142
methyl 4-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]benzoate
CID 8551955
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate
CID 19962355
(4-fluorophenyl) 3-(4-methylphenyl)propanoate
CID 19220615
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
5-(4-fluorophenyl)pentaneperoxoic acid
CID 87783739
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
CID 24695398
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate
CID 8551549

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 3-(4-fluorophenyl)propanoate?
The IUPAC name of 2-methylprop-2-enyl 3-(4-fluorophenyl)propanoate (CID 78833084) is 2-methylprop-2-enyl 3-(4-fluorophenyl)propanoate.
What is the SMILES notation for 2-methylprop-2-enyl 3-(4-fluorophenyl)propanoate?
The canonical SMILES for 2-methylprop-2-enyl 3-(4-fluorophenyl)propanoate is C=C(C)COC(=O)CCc1ccc(F)cc1.
What is the InChIKey of 2-methylprop-2-enyl 3-(4-fluorophenyl)propanoate?
The InChIKey is LCGRDPMGXPQZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2/c1-10(2)9-16-13(15)8-5-11-3-6-12(14)7-4-11/h3-4,6-7H,1,5,8-9H2,2H3.
What are the key properties of 2-methylprop-2-enyl 3-(4-fluorophenyl)propanoate?
2-methylprop-2-enyl 3-(4-fluorophenyl)propanoate has a molecular weight of 222.26 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 78833084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).