tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate

C20H19NO3 — CID 134491788

IUPACtert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C#Cc2ccc(C=O)cc2)c1
InChIInChI=1S/C20H19NO3/c1-20(2,3)24-19(23)21-18-6-4-5-16(13-18)10-7-15-8-11-17(14-22)12-9-15/h4-6,8-9,11-14H,1-3H3,(H,21,23)
InChIKeyGHCJDJIOHBCHSV-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.25
Rot. Bonds2

About tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate

tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate (PubChem CID 134491788) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate
PubChem CID134491788
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Nametert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C#Cc2ccc(C=O)cc2)c1
InChIInChI=1S/C20H19NO3/c1-20(2,3)24-19(23)21-18-6-4-5-16(13-18)10-7-15-8-11-17(14-22)12-9-15/h4-6,8-9,11-14H,1-3H3,(H,21,23)
InChIKeyGHCJDJIOHBCHSV-UHFFFAOYSA-N
XLogP4.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate
CID 134492042
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
CID 59266671
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate
CID 169478424
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
tert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate
CID 87361818
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate (CID 134491788) is tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C#Cc2ccc(C=O)cc2)c1.
What is the InChIKey of tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate?
The InChIKey is GHCJDJIOHBCHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-20(2,3)24-19(23)21-18-6-4-5-16(13-18)10-7-15-8-11-17(14-22)12-9-15/h4-6,8-9,11-14H,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate?
tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate has a molecular weight of 321.38 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate is sourced from PubChem (CID 134491788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).