cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate

C13H13FO2 — CID 6232790

IUPACcyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(F)cc1)OCC1CC1
InChIInChI=1S/C13H13FO2/c14-12-6-3-10(4-7-12)5-8-13(15)16-9-11-1-2-11/h3-8,11H,1-2,9H2/b8-5+
InChIKeyADYLPNXIVGAUGL-VMPITWQZSA-N
MW220.24 g/mol
LogP2.79
Rot. Bonds4

About cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate

cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 6232790) has the molecular formula C13H13FO2 and a molecular weight of 220.24 g/mol. Its IUPAC name is cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namecyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID6232790
Molecular FormulaC13H13FO2
Molecular Weight220.24 g/mol
Exact Mass220.09
IUPAC Namecyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(F)cc1)OCC1CC1
InChIInChI=1S/C13H13FO2/c14-12-6-3-10(4-7-12)5-8-13(15)16-9-11-1-2-11/h3-8,11H,1-2,9H2/b8-5+
InChIKeyADYLPNXIVGAUGL-VMPITWQZSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate
CID 115342526
[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate
CID 153307202
[(E)-3-(4-fluorophenyl)prop-2-enoyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 11726774
cyclopropylmethyl 5-(4-phenylphenyl)penta-2,4-dienoate
CID 173461452
cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate
CID 173461822
[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate
CID 153307201
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 30505162
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
(2-oxo-2-piperidin-1-ylethyl) 3-(4-fluorophenyl)prop-2-enoate
CID 5007426
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2642079
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2381526
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663810

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate (CID 6232790) is cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(F)cc1)OCC1CC1.
What is the InChIKey of cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is ADYLPNXIVGAUGL-VMPITWQZSA-N. The full InChI is InChI=1S/C13H13FO2/c14-12-6-3-10(4-7-12)5-8-13(15)16-9-11-1-2-11/h3-8,11H,1-2,9H2/b8-5+.
What are the key properties of cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate?
cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 220.24 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 6232790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).