tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate

C23H23NO2 — CID 51356016

IUPACtert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC#Cc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C23H23NO2/c1-23(2,3)26-22(25)24-18-10-9-15-20-13-7-8-14-21(20)17-16-19-11-5-4-6-12-19/h4-8,11-14H,10,18H2,1-3H3,(H,24,25)
InChIKeyHROUXLVVUCHVNZ-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.35
Rot. Bonds2

About tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate

tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate (PubChem CID 51356016) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate
PubChem CID51356016
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Nametert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC#Cc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C23H23NO2/c1-23(2,3)26-22(25)24-18-10-9-15-20-13-7-8-14-21(20)17-16-19-11-5-4-6-12-19/h4-8,11-14H,10,18H2,1-3H3,(H,24,25)
InChIKeyHROUXLVVUCHVNZ-UHFFFAOYSA-N
XLogP4.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate (CID 51356016) is tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate is CC(C)(C)OC(=O)NCCC#Cc1ccccc1C#Cc1ccccc1.
What is the InChIKey of tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate?
The InChIKey is HROUXLVVUCHVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-23(2,3)26-22(25)24-18-10-9-15-20-13-7-8-14-21(20)17-16-19-11-5-4-6-12-19/h4-8,11-14H,10,18H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate?
tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate has a molecular weight of 345.44 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 51356016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).