tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate

C23H24ClNO4 — CID 58521976

IUPACtert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate
SMILESCN(C)C(=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H24ClNO4/c1-23(2,3)29-21(26)15-28-20-12-11-19(24)14-17(20)10-9-16-7-6-8-18(13-16)22(27)25(4)5/h6-8,11-14H,15H2,1-5H3
InChIKeyZRBKWRUKRPYNCA-UHFFFAOYSA-N
MW413.90 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate

tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate (PubChem CID 58521976) has the molecular formula C23H24ClNO4 and a molecular weight of 413.90 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate
PubChem CID58521976
Molecular FormulaC23H24ClNO4
Molecular Weight413.90 g/mol
Exact Mass413.14
IUPAC Nametert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate
SMILESCN(C)C(=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H24ClNO4/c1-23(2,3)29-21(26)15-28-20-12-11-19(24)14-17(20)10-9-16-7-6-8-18(13-16)22(27)25(4)5/h6-8,11-14H,15H2,1-5H3
InChIKeyZRBKWRUKRPYNCA-UHFFFAOYSA-N
XLogP4.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate 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 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate
CID 58522011
tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate
CID 58521928
tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate
CID 58522046
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide
CID 166024281
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid
CID 46865523
tert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate
CID 56593972
tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate
CID 70866284
tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate
CID 58521827
tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate
CID 70002215
tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate
CID 70673254

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate (CID 58521976) is tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate is CN(C)C(=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate?
The InChIKey is ZRBKWRUKRPYNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4/c1-23(2,3)29-21(26)15-28-20-12-11-19(24)14-17(20)10-9-16-7-6-8-18(13-16)22(27)25(4)5/h6-8,11-14H,15H2,1-5H3.
What are the key properties of tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate?
tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate has a molecular weight of 413.90 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate is sourced from PubChem (CID 58521976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).