bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate

C22H20O4 — CID 70543374

IUPACbis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OC/C=C/c1ccccc1)OC/C=C/c1ccccc1
InChIInChI=1S/C22H20O4/c23-21(25-17-7-13-19-9-3-1-4-10-19)15-16-22(24)26-18-8-14-20-11-5-2-6-12-20/h1-16H,17-18H2/b13-7+,14-8+,16-15-
InChIKeyXSZGCKOTOMRGQH-QNWCNZHSSA-N
MW348.40 g/mol
LogP4.06
Rot. Bonds8

About bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate

bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate (PubChem CID 70543374) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
PubChem CID70543374
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Namebis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OC/C=C/c1ccccc1)OC/C=C/c1ccccc1
InChIInChI=1S/C22H20O4/c23-21(25-17-7-13-19-9-3-1-4-10-19)15-16-22(24)26-18-8-14-20-11-5-2-6-12-20/h1-16H,17-18H2/b13-7+,14-8+,16-15-
InChIKeyXSZGCKOTOMRGQH-QNWCNZHSSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-phenylprop-2-enyl] (E)-but-2-enoate
CID 20693228
[(2E,4E)-5-phenylpenta-2,4-dienyl] (E)-3-phenylprop-2-enoate
CID 53253335
[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 174922543
[(E)-3-(4-trimethylsilyloxyphenyl)prop-2-enyl] (E)-3-phenylprop-2-enoate
CID 5352723
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699
[(E)-3-phenylprop-2-enyl] (E)-3-[3,4-di(propanoyloxy)phenyl]prop-2-enoate
CID 56847084
ethyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate
CID 14940603
3-phenylprop-2-enyl 2,2,2-trichloroacetate
CID 73178101
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171

Frequently Asked Questions

What is the IUPAC name of bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate?
The IUPAC name of bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate (CID 70543374) is bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate is O=C(/C=C\C(=O)OC/C=C/c1ccccc1)OC/C=C/c1ccccc1.
What is the InChIKey of bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate?
The InChIKey is XSZGCKOTOMRGQH-QNWCNZHSSA-N. The full InChI is InChI=1S/C22H20O4/c23-21(25-17-7-13-19-9-3-1-4-10-19)15-16-22(24)26-18-8-14-20-11-5-2-6-12-20/h1-16H,17-18H2/b13-7+,14-8+,16-15-.
What are the key properties of bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate?
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate has a molecular weight of 348.40 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate is sourced from PubChem (CID 70543374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).