[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C22H25NO4 — CID 6182229

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NC(C)CCc2ccccc2)cc1
InChIInChI=1S/C22H25NO4/c1-17(8-9-18-6-4-3-5-7-18)23-21(24)16-27-22(25)15-12-19-10-13-20(26-2)14-11-19/h3-7,10-15,17H,8-9,16H2,1-2H3,(H,23,24)/b15-12+
InChIKeyWPCIOIIRWJUDDW-NTCAYCPXSA-N
MW367.45 g/mol
LogP3.39
Rot. Bonds9

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 6182229) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID6182229
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NC(C)CCc2ccccc2)cc1
InChIInChI=1S/C22H25NO4/c1-17(8-9-18-6-4-3-5-7-18)23-21(24)16-27-22(25)15-12-19-10-13-20(26-2)14-11-19/h3-7,10-15,17H,8-9,16H2,1-2H3,(H,23,24)/b15-12+
InChIKeyWPCIOIIRWJUDDW-NTCAYCPXSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 6182229) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)NC(C)CCc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is WPCIOIIRWJUDDW-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H25NO4/c1-17(8-9-18-6-4-3-5-7-18)23-21(24)16-27-22(25)15-12-19-10-13-20(26-2)14-11-19/h3-7,10-15,17H,8-9,16H2,1-2H3,(H,23,24)/b15-12+.
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 367.45 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6182229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).