[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

C19H18FNO3 — CID 2346591

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)NCCc1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c20-17-9-6-16(7-10-17)12-13-21-18(22)14-24-19(23)11-8-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,21,22)/b11-8+
InChIKeyUTJSEAPZNXCBJT-DHZHZOJOSA-N
MW327.36 g/mol
LogP2.74
Rot. Bonds7

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 2346591) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID2346591
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)NCCc1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c20-17-9-6-16(7-10-17)12-13-21-18(22)14-24-19(23)11-8-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,21,22)/b11-8+
InChIKeyUTJSEAPZNXCBJT-DHZHZOJOSA-N
XLogP2.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
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 [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 2346591) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is UTJSEAPZNXCBJT-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H18FNO3/c20-17-9-6-16(7-10-17)12-13-21-18(22)14-24-19(23)11-8-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,21,22)/b11-8+.
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 327.36 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 2346591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).