oxolan-3-yl (E)-3-(4-fluorophenyl)prop-2-enoate

C13H13FO3 — CID 75407143

IUPACoxolan-3-yl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(F)cc1)OC1CCOC1
InChIInChI=1S/C13H13FO3/c14-11-4-1-10(2-5-11)3-6-13(15)17-12-7-8-16-9-12/h1-6,12H,7-9H2/b6-3+
InChIKeyNIWVXTOQKJEUMV-ZZXKWVIFSA-N
MW236.24 g/mol
LogP2.17
Rot. Bonds3

About oxolan-3-yl (E)-3-(4-fluorophenyl)prop-2-enoate

oxolan-3-yl (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 75407143) has the molecular formula C13H13FO3 and a molecular weight of 236.24 g/mol. Its IUPAC name is oxolan-3-yl (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameoxolan-3-yl (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID75407143
Molecular FormulaC13H13FO3
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Nameoxolan-3-yl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(F)cc1)OC1CCOC1
InChIInChI=1S/C13H13FO3/c14-11-4-1-10(2-5-11)3-6-13(15)17-12-7-8-16-9-12/h1-6,12H,7-9H2/b6-3+
InChIKeyNIWVXTOQKJEUMV-ZZXKWVIFSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of oxolan-3-yl (E)-3-(4-fluorophenyl)prop-2-enoate (CID 75407143) is oxolan-3-yl (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for oxolan-3-yl (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for oxolan-3-yl (E)-3-(4-fluorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(F)cc1)OC1CCOC1.
What is the InChIKey of oxolan-3-yl (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is NIWVXTOQKJEUMV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H13FO3/c14-11-4-1-10(2-5-11)3-6-13(15)17-12-7-8-16-9-12/h1-6,12H,7-9H2/b6-3+.
What are the key properties of oxolan-3-yl (E)-3-(4-fluorophenyl)prop-2-enoate?
oxolan-3-yl (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 236.24 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 75407143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).