[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

C22H23NO5 — CID 9485000

IUPAC[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc(CNC(C)=O)cc2)cc1
InChIInChI=1S/C22H23NO5/c1-3-27-20-11-6-17(7-12-20)8-13-22(26)28-15-21(25)19-9-4-18(5-10-19)14-23-16(2)24/h4-13H,3,14-15H2,1-2H3,(H,23,24)/b13-8+
InChIKeyNURCVLOBYHXMEL-MDWZMJQESA-N
MW381.43 g/mol
LogP3.16
Rot. Bonds9

About [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 9485000) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID9485000
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc(CNC(C)=O)cc2)cc1
InChIInChI=1S/C22H23NO5/c1-3-27-20-11-6-17(7-12-20)8-13-22(26)28-15-21(25)19-9-4-18(5-10-19)14-23-16(2)24/h4-13H,3,14-15H2,1-2H3,(H,23,24)/b13-8+
InChIKeyNURCVLOBYHXMEL-MDWZMJQESA-N
XLogP3.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.16
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-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517839
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 9457612
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622002
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 31114886
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 33106855
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7550629
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313473
[2-(4-ethylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953242
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7861480
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 40580455
N-(2-acetamidoethyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 76857065

Frequently Asked Questions

What is the IUPAC name of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (CID 9485000) is [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc(CNC(C)=O)cc2)cc1.
What is the InChIKey of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is NURCVLOBYHXMEL-MDWZMJQESA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-27-20-11-6-17(7-12-20)8-13-22(26)28-15-21(25)19-9-4-18(5-10-19)14-23-16(2)24/h4-13H,3,14-15H2,1-2H3,(H,23,24)/b13-8+.
What are the key properties of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 381.43 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9485000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).