ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate

C21H20O3 — CID 140780675

IUPACethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate
SMILESCCOC(=O)c1ccc(C#C/C=C/c2ccc(COC)cc2)cc1
InChIInChI=1S/C21H20O3/c1-3-24-21(22)20-14-12-18(13-15-20)7-5-4-6-17-8-10-19(11-9-17)16-23-2/h4,6,8-15H,3,16H2,1-2H3/b6-4+
InChIKeyVFWMQAODHDIFKC-GQCTYLIASA-N
MW320.39 g/mol
LogP4.07
Rot. Bonds5

About ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate

ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate (PubChem CID 140780675) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate
PubChem CID140780675
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Nameethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate
SMILESCCOC(=O)c1ccc(C#C/C=C/c2ccc(COC)cc2)cc1
InChIInChI=1S/C21H20O3/c1-3-24-21(22)20-14-12-18(13-15-20)7-5-4-6-17-8-10-19(11-9-17)16-23-2/h4,6,8-15H,3,16H2,1-2H3/b6-4+
InChIKeyVFWMQAODHDIFKC-GQCTYLIASA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate with MolForge

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Related Compounds

acetaldehyde;ethyl 4-[(Z)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[4-(4-methoxyphenyl)but-3-en-1-ynyl]benzoate;methane;oxolan-2-ol
CID 158724781
ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
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ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
ethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate?
The IUPAC name of ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate (CID 140780675) is ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate is CCOC(=O)c1ccc(C#C/C=C/c2ccc(COC)cc2)cc1.
What is the InChIKey of ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate?
The InChIKey is VFWMQAODHDIFKC-GQCTYLIASA-N. The full InChI is InChI=1S/C21H20O3/c1-3-24-21(22)20-14-12-18(13-15-20)7-5-4-6-17-8-10-19(11-9-17)16-23-2/h4,6,8-15H,3,16H2,1-2H3/b6-4+.
What are the key properties of ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate?
ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate has a molecular weight of 320.39 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate is sourced from PubChem (CID 140780675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).