[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C22H24FNO5 — CID 7253446

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H24FNO5/c1-3-28-19-10-6-17(14-20(19)27-2)7-11-22(26)29-15-21(25)24-13-12-16-4-8-18(23)9-5-16/h4-11,14H,3,12-13,15H2,1-2H3,(H,24,25)/b11-7+
InChIKeyXYBYSRRPEKGJNG-YRNVUSSQSA-N
MW401.43 g/mol
LogP3.15
Rot. Bonds10

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 7253446) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID7253446
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H24FNO5/c1-3-28-19-10-6-17(14-20(19)27-2)7-11-22(26)29-15-21(25)24-13-12-16-4-8-18(23)9-5-16/h4-11,14H,3,12-13,15H2,1-2H3,(H,24,25)/b11-7+
InChIKeyXYBYSRRPEKGJNG-YRNVUSSQSA-N
XLogP3.15
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823318
N-[2-(4-fluorophenyl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 7478784
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653890
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7788234
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766460
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 3876448
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253521
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318191
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318363
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253459
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 9391714

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 7253446) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1OC.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is XYBYSRRPEKGJNG-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-3-28-19-10-6-17(14-20(19)27-2)7-11-22(26)29-15-21(25)24-13-12-16-4-8-18(23)9-5-16/h4-11,14H,3,12-13,15H2,1-2H3,(H,24,25)/b11-7+.
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 401.43 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7253446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).