[3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate

C26H18O4 — CID 129303354

IUPAC[3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc(OC(C)=O)c1
InChIInChI=1S/C26H18O4/c1-19(27)29-25-16-24(17-26(18-25)30-20(2)28)15-14-23-12-10-22(11-13-23)9-8-21-6-4-3-5-7-21/h3-7,10-13,16-18H,1-2H3
InChIKeyBZHPVPHWJPMELK-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.34
Rot. Bonds2

About [3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate

[3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate (PubChem CID 129303354) has the molecular formula C26H18O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is [3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
PubChem CID129303354
Molecular FormulaC26H18O4
Molecular Weight394.43 g/mol
Exact Mass394.12
IUPAC Name[3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc(OC(C)=O)c1
InChIInChI=1S/C26H18O4/c1-19(27)29-25-16-24(17-26(18-25)30-20(2)28)15-14-23-12-10-22(11-13-23)9-8-21-6-4-3-5-7-21/h3-7,10-13,16-18H,1-2H3
InChIKeyBZHPVPHWJPMELK-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303356
sodium;phenyl acetate;sulfur dioxide
CID 172838332
sodium;hydride;phenyl acetate
CID 159991718
[4-cyano-2-(2-phenylethynyl)phenyl] acetate
CID 68680936
[4-methyl-2-(2-phenylethynyl)phenyl] acetate
CID 10610675
phenyl acetate;hydroiodide
CID 172788123
[4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone
CID 59782555
[4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate
CID 123613741
lithium;hydride;phenyl acetate
CID 173276859
acetonitrile;phenyl acetate
CID 175488590
1-[2-hydroxy-5-(2-phenylethynyl)phenyl]propan-2-one
CID 10901053
diphenyl carbonate;phenyl acetate
CID 90936233

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate (CID 129303354) is [3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate is CC(=O)Oc1cc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc(OC(C)=O)c1.
What is the InChIKey of [3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate?
The InChIKey is BZHPVPHWJPMELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O4/c1-19(27)29-25-16-24(17-26(18-25)30-20(2)28)15-14-23-12-10-22(11-13-23)9-8-21-6-4-3-5-7-21/h3-7,10-13,16-18H,1-2H3.
What are the key properties of [3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate?
[3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate has a molecular weight of 394.43 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate is sourced from PubChem (CID 129303354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).