4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid

C22H20O8 — CID 159057426

IUPAC4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid
SMILESCC(=O)Oc1cc(/C=C/c2ccc(OC(=O)CCC(=O)O)cc2)cc(OC(C)=O)c1
InChIInChI=1S/C22H20O8/c1-14(23)28-19-11-17(12-20(13-19)29-15(2)24)4-3-16-5-7-18(8-6-16)30-22(27)10-9-21(25)26/h3-8,11-13H,9-10H2,1-2H3,(H,25,26)/b4-3+
InChIKeyJYAKZSKPIIJTHI-ONEGZZNKSA-N
MW412.39 g/mol
LogP3.48
Rot. Bonds8

About 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid

4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid (PubChem CID 159057426) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid
PubChem CID159057426
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid
SMILESCC(=O)Oc1cc(/C=C/c2ccc(OC(=O)CCC(=O)O)cc2)cc(OC(C)=O)c1
InChIInChI=1S/C22H20O8/c1-14(23)28-19-11-17(12-20(13-19)29-15(2)24)4-3-16-5-7-18(8-6-16)30-22(27)10-9-21(25)26/h3-8,11-13H,9-10H2,1-2H3,(H,25,26)/b4-3+
InChIKeyJYAKZSKPIIJTHI-ONEGZZNKSA-N
XLogP3.48
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
[4-[(E)-2-(3-acetyloxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 59301729
4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid
CID 141386964
[4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]phenyl] acetate
CID 6918862
[4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate
CID 137357041
[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 86305893
4-(4-formylphenoxy)-4-oxobutanoic acid
CID 71362683
[4-[(E)-2-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]ethenyl]phenyl] acetate
CID 140771666
[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
[4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate
CID 68910734
[3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate
CID 154952489
4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 54387811

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid (CID 159057426) is 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid is CC(=O)Oc1cc(/C=C/c2ccc(OC(=O)CCC(=O)O)cc2)cc(OC(C)=O)c1.
What is the InChIKey of 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid?
The InChIKey is JYAKZSKPIIJTHI-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H20O8/c1-14(23)28-19-11-17(12-20(13-19)29-15(2)24)4-3-16-5-7-18(8-6-16)30-22(27)10-9-21(25)26/h3-8,11-13H,9-10H2,1-2H3,(H,25,26)/b4-3+.
What are the key properties of 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid?
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid has a molecular weight of 412.39 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 159057426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).