[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate

C21H22N2O6 — CID 9289124

IUPAC[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)Nc1cc(NC(C)=O)ccc1OC
InChIInChI=1S/C21H22N2O6/c1-14(24)22-16-9-10-19(28-3)17(12-16)23-20(25)13-29-21(26)11-8-15-6-4-5-7-18(15)27-2/h4-12H,13H2,1-3H3,(H,22,24)(H,23,25)/b11-8+
InChIKeyKLASGDJPILIVMI-DHZHZOJOSA-N
MW398.42 g/mol
LogP2.86
Rot. Bonds8

About [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 9289124) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID9289124
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)Nc1cc(NC(C)=O)ccc1OC
InChIInChI=1S/C21H22N2O6/c1-14(24)22-16-9-10-19(28-3)17(12-16)23-20(25)13-29-21(26)11-8-15-6-4-5-7-18(15)27-2/h4-12H,13H2,1-3H3,(H,22,24)(H,23,25)/b11-8+
InChIKeyKLASGDJPILIVMI-DHZHZOJOSA-N
XLogP2.86
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5-acetamido-2-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 26243278
[2-(2-acetylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4621174
[2-(2-methylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 3300739
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8641246
[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8641398
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541651
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541655
[2-(2-methoxyanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 5057672
[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653938
[2-(ethylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4223995
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] propanoate
CID 9015180
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 3-phenylpropanoate
CID 9016443

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 9289124) is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C/C(=O)OCC(=O)Nc1cc(NC(C)=O)ccc1OC.
What is the InChIKey of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is KLASGDJPILIVMI-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-14(24)22-16-9-10-19(28-3)17(12-16)23-20(25)13-29-21(26)11-8-15-6-4-5-7-18(15)27-2/h4-12H,13H2,1-3H3,(H,22,24)(H,23,25)/b11-8+.
What are the key properties of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 398.42 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9289124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).