[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C23H25NO5 — CID 6223654

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCC(=O)NCC1CCCO1)c1ccccc1
InChIInChI=1S/C23H25NO5/c1-27-21-12-6-5-10-18(21)14-20(17-8-3-2-4-9-17)23(26)29-16-22(25)24-15-19-11-7-13-28-19/h2-6,8-10,12,14,19H,7,11,13,15-16H2,1H3,(H,24,25)/b20-14+
InChIKeyXFEVHXJNTUTWGL-XSFVSMFZSA-N
MW395.46 g/mol
LogP3.07
Rot. Bonds8

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 6223654) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID6223654
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCC(=O)NCC1CCCO1)c1ccccc1
InChIInChI=1S/C23H25NO5/c1-27-21-12-6-5-10-18(21)14-20(17-8-3-2-4-9-17)23(26)29-16-22(25)24-15-19-11-7-13-28-19/h2-6,8-10,12,14,19H,7,11,13,15-16H2,1H3,(H,24,25)/b20-14+
InChIKeyXFEVHXJNTUTWGL-XSFVSMFZSA-N
XLogP3.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 4874973
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 7860674
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,6-dimethoxybenzoate
CID 23910544
(E)-3-(2-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 895784
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 9271579
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850850
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448232
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602268
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
N'-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide
CID 108943622
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,2-diphenylacetate
CID 16523743
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448224

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 6223654) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1/C=C(/C(=O)OCC(=O)NCC1CCCO1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is XFEVHXJNTUTWGL-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H25NO5/c1-27-21-12-6-5-10-18(21)14-20(17-8-3-2-4-9-17)23(26)29-16-22(25)24-15-19-11-7-13-28-19/h2-6,8-10,12,14,19H,7,11,13,15-16H2,1H3,(H,24,25)/b20-14+.
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 395.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 6223654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).