ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate

C20H20O3 — CID 154694040

IUPACethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C20H20O3/c1-2-22-20(21)9-6-16-23-19-14-12-18(13-15-19)11-10-17-7-4-3-5-8-17/h3-5,7-8,12-15H,2,6,9,16H2,1H3
InChIKeyMNSZWJIJWCGFBH-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.81
Rot. Bonds6

About ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate

ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate (PubChem CID 154694040) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
PubChem CID154694040
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Nameethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C20H20O3/c1-2-22-20(21)9-6-16-23-19-14-12-18(13-15-19)11-10-17-7-4-3-5-8-17/h3-5,7-8,12-15H,2,6,9,16H2,1H3
InChIKeyMNSZWJIJWCGFBH-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate
CID 139251225
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
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CID 172712926
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CID 21259961
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530
ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
butyl 3-[4-(2-phenylethynyl)phenyl]sulfinylpropanoate
CID 70283107
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
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CID 68805666
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CID 60637552
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CID 158846599

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate (CID 154694040) is ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate is CCOC(=O)CCCOc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate?
The InChIKey is MNSZWJIJWCGFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-2-22-20(21)9-6-16-23-19-14-12-18(13-15-19)11-10-17-7-4-3-5-8-17/h3-5,7-8,12-15H,2,6,9,16H2,1H3.
What are the key properties of ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate?
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate has a molecular weight of 308.38 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate is sourced from PubChem (CID 154694040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).