[2-oxo-2-(3-phenoxyanilino)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C25H23NO6 — CID 2388177

IUPAC[2-oxo-2-(3-phenoxyanilino)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(Oc3ccccc3)c2)c(OC)c1
InChIInChI=1S/C25H23NO6/c1-29-21-13-11-18(23(16-21)30-2)12-14-25(28)31-17-24(27)26-19-7-6-10-22(15-19)32-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H,26,27)/b14-12+
InChIKeyAKXAWMAZIOAIEM-WYMLVPIESA-N
MW433.46 g/mol
LogP4.69
Rot. Bonds9

About [2-oxo-2-(3-phenoxyanilino)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-(3-phenoxyanilino)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 2388177) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is [2-oxo-2-(3-phenoxyanilino)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenoxyanilino)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID2388177
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name[2-oxo-2-(3-phenoxyanilino)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(Oc3ccccc3)c2)c(OC)c1
InChIInChI=1S/C25H23NO6/c1-29-21-13-11-18(23(16-21)30-2)12-14-25(28)31-17-24(27)26-19-7-6-10-22(15-19)32-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H,26,27)/b14-12+
InChIKeyAKXAWMAZIOAIEM-WYMLVPIESA-N
XLogP4.69
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-phenoxyanilino)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(3-phenoxyanilino)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 2388177) is [2-oxo-2-(3-phenoxyanilino)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(3-phenoxyanilino)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(3-phenoxyanilino)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(Oc3ccccc3)c2)c(OC)c1.
What is the InChIKey of [2-oxo-2-(3-phenoxyanilino)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is AKXAWMAZIOAIEM-WYMLVPIESA-N. The full InChI is InChI=1S/C25H23NO6/c1-29-21-13-11-18(23(16-21)30-2)12-14-25(28)31-17-24(27)26-19-7-6-10-22(15-19)32-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H,26,27)/b14-12+.
What are the key properties of [2-oxo-2-(3-phenoxyanilino)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-(3-phenoxyanilino)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 433.46 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenoxyanilino)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2388177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).