[(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate

C27H22O6 — CID 138534638

IUPAC[(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OC[C@@H](OC(=O)/C=C/c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H22O6/c28-26(15-11-20-7-3-1-4-8-20)30-18-25(22-13-14-23-24(17-22)32-19-31-23)33-27(29)16-12-21-9-5-2-6-10-21/h1-17,25H,18-19H2/b15-11+,16-12+/t25-/m1/s1
InChIKeyGPKLGTIXBIYSGN-HCRCVSHZSA-N
MW442.47 g/mol
LogP4.97
Rot. Bonds8

About [(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate

[(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate (PubChem CID 138534638) has the molecular formula C27H22O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is [(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
PubChem CID138534638
Molecular FormulaC27H22O6
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Name[(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OC[C@@H](OC(=O)/C=C/c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H22O6/c28-26(15-11-20-7-3-1-4-8-20)30-18-25(22-13-14-23-24(17-22)32-19-31-23)33-27(29)16-12-21-9-5-2-6-10-21/h1-17,25H,18-19H2/b15-11+,16-12+/t25-/m1/s1
InChIKeyGPKLGTIXBIYSGN-HCRCVSHZSA-N
XLogP4.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
[(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate
CID 130362732
benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780614
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
[2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 3051269
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883356
[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
CID 71619029
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705215
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4786510
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705208
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705026

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate (CID 138534638) is [(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OC[C@@H](OC(=O)/C=C/c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is GPKLGTIXBIYSGN-HCRCVSHZSA-N. The full InChI is InChI=1S/C27H22O6/c28-26(15-11-20-7-3-1-4-8-20)30-18-25(22-13-14-23-24(17-22)32-19-31-23)33-27(29)16-12-21-9-5-2-6-10-21/h1-17,25H,18-19H2/b15-11+,16-12+/t25-/m1/s1.
What are the key properties of [(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate?
[(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 442.47 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 138534638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).