[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate

C21H20O5 — CID 58529094

IUPAC[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(O)COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H20O5/c22-19(15-25-20(23)13-11-17-7-3-1-4-8-17)16-26-21(24)14-12-18-9-5-2-6-10-18/h1-14,19,22H,15-16H2/b13-11+,14-12+
InChIKeyWJAOMUJLXZIEEN-PHEQNACWSA-N
MW352.39 g/mol
LogP2.86
Rot. Bonds8

About [2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate

[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate (PubChem CID 58529094) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is [2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
PubChem CID58529094
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(O)COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H20O5/c22-19(15-25-20(23)13-11-17-7-3-1-4-8-17)16-26-21(24)14-12-18-9-5-2-6-10-18/h1-14,19,22H,15-16H2/b13-11+,14-12+
InChIKeyWJAOMUJLXZIEEN-PHEQNACWSA-N
XLogP2.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate (CID 58529094) is [2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCC(O)COC(=O)/C=C/c1ccccc1.
What is the InChIKey of [2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate?
The InChIKey is WJAOMUJLXZIEEN-PHEQNACWSA-N. The full InChI is InChI=1S/C21H20O5/c22-19(15-25-20(23)13-11-17-7-3-1-4-8-17)16-26-21(24)14-12-18-9-5-2-6-10-18/h1-14,19,22H,15-16H2/b13-11+,14-12+.
What are the key properties of [2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate?
[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate has a molecular weight of 352.39 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 58529094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).