ethyl 3-ethoxy-2-[2-(4-fluorophenyl)propan-2-yl]but-3-enoate

C17H23FO3 — CID 89263487

IUPACethyl 3-ethoxy-2-[2-(4-fluorophenyl)propan-2-yl]but-3-enoate
SMILESC=C(OCC)C(C(=O)OCC)C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C17H23FO3/c1-6-20-12(3)15(16(19)21-7-2)17(4,5)13-8-10-14(18)11-9-13/h8-11,15H,3,6-7H2,1-2,4-5H3
InChIKeyQMBOOIPRHAXUKS-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.83
Rot. Bonds7

About ethyl 3-ethoxy-2-[2-(4-fluorophenyl)propan-2-yl]but-3-enoate

ethyl 3-ethoxy-2-[2-(4-fluorophenyl)propan-2-yl]but-3-enoate (PubChem CID 89263487) has the molecular formula C17H23FO3 and a molecular weight of 294.37 g/mol. Its IUPAC name is ethyl 3-ethoxy-2-[2-(4-fluorophenyl)propan-2-yl]but-3-enoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-2-[2-(4-fluorophenyl)propan-2-yl]but-3-enoate
PubChem CID89263487
Molecular FormulaC17H23FO3
Molecular Weight294.37 g/mol
Exact Mass294.16
IUPAC Nameethyl 3-ethoxy-2-[2-(4-fluorophenyl)propan-2-yl]but-3-enoate
SMILESC=C(OCC)C(C(=O)OCC)C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C17H23FO3/c1-6-20-12(3)15(16(19)21-7-2)17(4,5)13-8-10-14(18)11-9-13/h8-11,15H,3,6-7H2,1-2,4-5H3
InChIKeyQMBOOIPRHAXUKS-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-2-[2-(4-fluorophenyl)propan-2-yl]but-3-enoate?
The IUPAC name of ethyl 3-ethoxy-2-[2-(4-fluorophenyl)propan-2-yl]but-3-enoate (CID 89263487) is ethyl 3-ethoxy-2-[2-(4-fluorophenyl)propan-2-yl]but-3-enoate.
What is the SMILES notation for ethyl 3-ethoxy-2-[2-(4-fluorophenyl)propan-2-yl]but-3-enoate?
The canonical SMILES for ethyl 3-ethoxy-2-[2-(4-fluorophenyl)propan-2-yl]but-3-enoate is C=C(OCC)C(C(=O)OCC)C(C)(C)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-ethoxy-2-[2-(4-fluorophenyl)propan-2-yl]but-3-enoate?
The InChIKey is QMBOOIPRHAXUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO3/c1-6-20-12(3)15(16(19)21-7-2)17(4,5)13-8-10-14(18)11-9-13/h8-11,15H,3,6-7H2,1-2,4-5H3.
What are the key properties of ethyl 3-ethoxy-2-[2-(4-fluorophenyl)propan-2-yl]but-3-enoate?
ethyl 3-ethoxy-2-[2-(4-fluorophenyl)propan-2-yl]but-3-enoate has a molecular weight of 294.37 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-2-[2-(4-fluorophenyl)propan-2-yl]but-3-enoate is sourced from PubChem (CID 89263487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).