[2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate

C26H28O6 — CID 56847145

IUPAC[2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(/C=C/C(=O)OC/C=C/c2ccccc2)cc1OC(=O)CCC
InChIInChI=1S/C26H28O6/c1-3-9-25(28)31-22-16-14-21(19-23(22)32-26(29)10-4-2)15-17-24(27)30-18-8-13-20-11-6-5-7-12-20/h5-8,11-17,19H,3-4,9-10,18H2,1-2H3/b13-8+,17-15+
InChIKeyYXWLXCKAVSQQAD-NWBBQHRKSA-N
MW436.50 g/mol
LogP5.37
Rot. Bonds11

About [2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate

[2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate (PubChem CID 56847145) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is [2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate.

Molecular Properties

Compound Name[2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate
PubChem CID56847145
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name[2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(/C=C/C(=O)OC/C=C/c2ccccc2)cc1OC(=O)CCC
InChIInChI=1S/C26H28O6/c1-3-9-25(28)31-22-16-14-21(19-23(22)32-26(29)10-4-2)15-17-24(27)30-18-8-13-20-11-6-5-7-12-20/h5-8,11-17,19H,3-4,9-10,18H2,1-2H3/b13-8+,17-15+
InChIKeyYXWLXCKAVSQQAD-NWBBQHRKSA-N
XLogP5.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-phenylprop-2-enyl] (E)-3-[3,4-di(propanoyloxy)phenyl]prop-2-enoate
CID 56847084
[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 174922543
[2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate
CID 56847146
[(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate
CID 86574372
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
[(E)-3-phenylprop-2-enyl] (E)-but-2-enoate
CID 20693228
[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate
CID 86574393
[(E)-3-(4-trimethylsilyloxyphenyl)prop-2-enyl] (E)-3-phenylprop-2-enoate
CID 5352723
(E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid
CID 159103772
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate
CID 54422607
[(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 67641259

Frequently Asked Questions

What is the IUPAC name of [2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate?
The IUPAC name of [2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate (CID 56847145) is [2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate.
What is the SMILES notation for [2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate?
The canonical SMILES for [2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate is CCCC(=O)Oc1ccc(/C=C/C(=O)OC/C=C/c2ccccc2)cc1OC(=O)CCC.
What is the InChIKey of [2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate?
The InChIKey is YXWLXCKAVSQQAD-NWBBQHRKSA-N. The full InChI is InChI=1S/C26H28O6/c1-3-9-25(28)31-22-16-14-21(19-23(22)32-26(29)10-4-2)15-17-24(27)30-18-8-13-20-11-6-5-7-12-20/h5-8,11-17,19H,3-4,9-10,18H2,1-2H3/b13-8+,17-15+.
What are the key properties of [2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate?
[2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate has a molecular weight of 436.50 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate is sourced from PubChem (CID 56847145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).