ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate

C13H13FO2 — CID 11481404

IUPACethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate
SMILESCCOC(=O)C(C)=C=Cc1ccc(F)cc1
InChIInChI=1S/C13H13FO2/c1-3-16-13(15)10(2)4-5-11-6-8-12(14)9-7-11/h5-9H,3H2,1-2H3
InChIKeyYARDXYPFSGABPV-UHFFFAOYSA-N
MW220.24 g/mol
LogP2.95
Rot. Bonds3

About ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate

ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate (PubChem CID 11481404) has the molecular formula C13H13FO2 and a molecular weight of 220.24 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate
PubChem CID11481404
Molecular FormulaC13H13FO2
Molecular Weight220.24 g/mol
Exact Mass220.09
IUPAC Nameethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate
SMILESCCOC(=O)C(C)=C=Cc1ccc(F)cc1
InChIInChI=1S/C13H13FO2/c1-3-16-13(15)10(2)4-5-11-6-8-12(14)9-7-11/h5-9H,3H2,1-2H3
InChIKeyYARDXYPFSGABPV-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate (CID 11481404) is ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate is CCOC(=O)C(C)=C=Cc1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate?
The InChIKey is YARDXYPFSGABPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO2/c1-3-16-13(15)10(2)4-5-11-6-8-12(14)9-7-11/h5-9H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate?
ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate has a molecular weight of 220.24 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate is sourced from PubChem (CID 11481404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).