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

C25H18O3 — CID 129303356

IUPAC[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
SMILESCOc1cc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc(OC(C)=O)c1
InChIInChI=1S/C25H18O3/c1-19(26)28-25-17-23(16-24(18-25)27-2)15-14-22-12-10-21(11-13-22)9-8-20-6-4-3-5-7-20/h3-7,10-13,16-18H,1-2H3
InChIKeyXSPPFIJGAQPPSI-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.42
Rot. Bonds2

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

[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate (PubChem CID 129303356) has the molecular formula C25H18O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is [3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate.

Molecular Properties

Compound Name[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
PubChem CID129303356
Molecular FormulaC25H18O3
Molecular Weight366.42 g/mol
Exact Mass366.13
IUPAC Name[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
SMILESCOc1cc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc(OC(C)=O)c1
InChIInChI=1S/C25H18O3/c1-19(26)28-25-17-23(16-24(18-25)27-2)15-14-22-12-10-21(11-13-22)9-8-20-6-4-3-5-7-20/h3-7,10-13,16-18H,1-2H3
InChIKeyXSPPFIJGAQPPSI-UHFFFAOYSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303354
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146003189
2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 170459634
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
[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate
CID 129214017
1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene
CID 67418685

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate?
The IUPAC name of [3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate (CID 129303356) is [3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate.
What is the SMILES notation for [3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate?
The canonical SMILES for [3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate is COc1cc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc(OC(C)=O)c1.
What is the InChIKey of [3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate?
The InChIKey is XSPPFIJGAQPPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O3/c1-19(26)28-25-17-23(16-24(18-25)27-2)15-14-22-12-10-21(11-13-22)9-8-20-6-4-3-5-7-20/h3-7,10-13,16-18H,1-2H3.
What are the key properties of [3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate?
[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate has a molecular weight of 366.42 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate is sourced from PubChem (CID 129303356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).