ethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate

C22H23NO3 — CID 66634806

IUPACethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate
SMILESCCOC(=O)c1cccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)c1
InChIInChI=1S/C22H23NO3/c1-4-26-22(25)21-7-5-6-19(15-21)11-8-18-9-12-20(13-10-18)14-16(2)23-17(3)24/h5-7,9-10,12-13,15-16H,4,14H2,1-3H3,(H,23,24)
InChIKeyJGUCNRLEGVECJZ-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.33
Rot. Bonds5

About ethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate

ethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate (PubChem CID 66634806) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate
PubChem CID66634806
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Nameethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate
SMILESCCOC(=O)c1cccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)c1
InChIInChI=1S/C22H23NO3/c1-4-26-22(25)21-7-5-6-19(15-21)11-8-18-9-12-20(13-10-18)14-16(2)23-17(3)24/h5-7,9-10,12-13,15-16H,4,14H2,1-3H3,(H,23,24)
InChIKeyJGUCNRLEGVECJZ-UHFFFAOYSA-N
XLogP3.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate?
The IUPAC name of ethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate (CID 66634806) is ethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate.
What is the SMILES notation for ethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate?
The canonical SMILES for ethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate is CCOC(=O)c1cccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)c1.
What is the InChIKey of ethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate?
The InChIKey is JGUCNRLEGVECJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-4-26-22(25)21-7-5-6-19(15-21)11-8-18-9-12-20(13-10-18)14-16(2)23-17(3)24/h5-7,9-10,12-13,15-16H,4,14H2,1-3H3,(H,23,24).
What are the key properties of ethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate?
ethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate has a molecular weight of 349.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate is sourced from PubChem (CID 66634806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).