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

C13H15FO2 — CID 10236114

IUPACbutyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H15FO2/c1-2-3-10-16-13(15)9-6-11-4-7-12(14)8-5-11/h4-9H,2-3,10H2,1H3/b9-6+
InChIKeyIYEAFHBANGFCLU-RMKNXTFCSA-N
MW222.26 g/mol
LogP3.18
Rot. Bonds5

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

butyl (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 10236114) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is butyl (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID10236114
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Namebutyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H15FO2/c1-2-3-10-16-13(15)9-6-11-4-7-12(14)8-5-11/h4-9H,2-3,10H2,1H3/b9-6+
InChIKeyIYEAFHBANGFCLU-RMKNXTFCSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(4-fluorophenyl)prop-2-enoate (CID 10236114) is butyl (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(4-fluorophenyl)prop-2-enoate is CCCCOC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of butyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is IYEAFHBANGFCLU-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H15FO2/c1-2-3-10-16-13(15)9-6-11-4-7-12(14)8-5-11/h4-9H,2-3,10H2,1H3/b9-6+.
What are the key properties of butyl (E)-3-(4-fluorophenyl)prop-2-enoate?
butyl (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 222.26 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 10236114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).