[1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate

C15H17FO2 — CID 167189018

IUPAC[1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C=C(C)C)c1ccc(F)cc1
InChIInChI=1S/C15H17FO2/c1-10(2)9-14(18-15(17)11(3)4)12-5-7-13(16)8-6-12/h5-9,14H,3H2,1-2,4H3
InChIKeyUNZZNGVPNQDAPU-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.95
Rot. Bonds4

About [1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate

[1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate (PubChem CID 167189018) has the molecular formula C15H17FO2 and a molecular weight of 248.30 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate
PubChem CID167189018
Molecular FormulaC15H17FO2
Molecular Weight248.30 g/mol
Exact Mass248.12
IUPAC Name[1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C=C(C)C)c1ccc(F)cc1
InChIInChI=1S/C15H17FO2/c1-10(2)9-14(18-15(17)11(3)4)12-5-7-13(16)8-6-12/h5-9,14H,3H2,1-2,4H3
InChIKeyUNZZNGVPNQDAPU-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate (CID 167189018) is [1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C=C(C)C)c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate?
The InChIKey is UNZZNGVPNQDAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO2/c1-10(2)9-14(18-15(17)11(3)4)12-5-7-13(16)8-6-12/h5-9,14H,3H2,1-2,4H3.
What are the key properties of [1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate?
[1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate has a molecular weight of 248.30 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 167189018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).