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

C23H22O6 — CID 71619029

IUPAC[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)OC(COC(=O)/C=C/c1ccccc1)COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H22O6/c1-18(24)29-21(16-27-22(25)14-12-19-8-4-2-5-9-19)17-28-23(26)15-13-20-10-6-3-7-11-20/h2-15,21H,16-17H2,1H3/b14-12+,15-13+
InChIKeyANLOTVCSWUBHSM-QUMQEAAQSA-N
MW394.42 g/mol
LogP3.43
Rot. Bonds9

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

[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate (PubChem CID 71619029) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is [2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
PubChem CID71619029
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)OC(COC(=O)/C=C/c1ccccc1)COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H22O6/c1-18(24)29-21(16-27-22(25)14-12-19-8-4-2-5-9-19)17-28-23(26)15-13-20-10-6-3-7-11-20/h2-15,21H,16-17H2,1H3/b14-12+,15-13+
InChIKeyANLOTVCSWUBHSM-QUMQEAAQSA-N
XLogP3.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 71439405
[(2R)-2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162851042
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
[2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 67110798
[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate
CID 54051865
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
acetyl 3-phenylprop-2-enoate
CID 57206996
(2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate
CID 11197215
diaminomethyl 3-phenylprop-2-enoate
CID 59346009

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate (CID 71619029) is [2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate is CC(=O)OC(COC(=O)/C=C/c1ccccc1)COC(=O)/C=C/c1ccccc1.
What is the InChIKey of [2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate?
The InChIKey is ANLOTVCSWUBHSM-QUMQEAAQSA-N. The full InChI is InChI=1S/C23H22O6/c1-18(24)29-21(16-27-22(25)14-12-19-8-4-2-5-9-19)17-28-23(26)15-13-20-10-6-3-7-11-20/h2-15,21H,16-17H2,1H3/b14-12+,15-13+.
What are the key properties of [2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate?
[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate has a molecular weight of 394.42 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 71619029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).