[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

C23H24O8 — CID 86305893

IUPAC[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCC(=O)Oc1cc(/C=C/c2ccc(OC(=O)C(C)(CO)CO)cc2)cc(OC(C)=O)c1
InChIInChI=1S/C23H24O8/c1-15(26)29-20-10-18(11-21(12-20)30-16(2)27)5-4-17-6-8-19(9-7-17)31-22(28)23(3,13-24)14-25/h4-12,24-25H,13-14H2,1-3H3/b5-4+
InChIKeyLWYPNIDRMFFKAK-SNAWJCMRSA-N
MW428.44 g/mol
LogP2.60
Rot. Bonds8

About [4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 86305893) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is [4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

Compound Name[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
PubChem CID86305893
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCC(=O)Oc1cc(/C=C/c2ccc(OC(=O)C(C)(CO)CO)cc2)cc(OC(C)=O)c1
InChIInChI=1S/C23H24O8/c1-15(26)29-20-10-18(11-21(12-20)30-16(2)27)5-4-17-6-8-19(9-7-17)31-22(28)23(3,13-24)14-25/h4-12,24-25H,13-14H2,1-3H3/b5-4+
InChIKeyLWYPNIDRMFFKAK-SNAWJCMRSA-N
XLogP2.60
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 86305888
[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 86305889
[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-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid
CID 159057426
[4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]phenyl] acetate
CID 6918862
[4-[(E)-2-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]ethenyl]phenyl] acetate
CID 140771666
[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 126551286
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91744795
[4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate
CID 125476360
[3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 25141789
[4-[(E)-3-chloroprop-1-enyl]phenyl] acetate
CID 22770523

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The IUPAC name of [4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 86305893) is [4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.
What is the SMILES notation for [4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The canonical SMILES for [4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is CC(=O)Oc1cc(/C=C/c2ccc(OC(=O)C(C)(CO)CO)cc2)cc(OC(C)=O)c1.
What is the InChIKey of [4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The InChIKey is LWYPNIDRMFFKAK-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H24O8/c1-15(26)29-20-10-18(11-21(12-20)30-16(2)27)5-4-17-6-8-19(9-7-17)31-22(28)23(3,13-24)14-25/h4-12,24-25H,13-14H2,1-3H3/b5-4+.
What are the key properties of [4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 428.44 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 86305893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).