methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate

C26H21NO5 — CID 18286467

IUPACmethyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)Cc3ccc4c(c3)OCCO4)c2)c1
InChIInChI=1S/C26H21NO5/c1-30-26(29)21-6-2-4-18(14-21)8-9-19-5-3-7-22(15-19)27-25(28)17-20-10-11-23-24(16-20)32-13-12-31-23/h2-7,10-11,14-16H,12-13,17H2,1H3,(H,27,28)
InChIKeyZRWHXSGHFDJHMY-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.83
Rot. Bonds4

About methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate (PubChem CID 18286467) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate
PubChem CID18286467
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Namemethyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)Cc3ccc4c(c3)OCCO4)c2)c1
InChIInChI=1S/C26H21NO5/c1-30-26(29)21-6-2-4-18(14-21)8-9-19-5-3-7-22(15-19)27-25(28)17-20-10-11-23-24(16-20)32-13-12-31-23/h2-7,10-11,14-16H,12-13,17H2,1H3,(H,27,28)
InChIKeyZRWHXSGHFDJHMY-UHFFFAOYSA-N
XLogP3.83
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate 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

methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18283964
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate
CID 110374375
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18290502
2-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)acetamide
CID 40805167
N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 18155389
methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18288418
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
methyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate
CID 134048158
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 25163748
methyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate
CID 47040480

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate (CID 18286467) is methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)Cc3ccc4c(c3)OCCO4)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate?
The InChIKey is ZRWHXSGHFDJHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5/c1-30-26(29)21-6-2-4-18(14-21)8-9-19-5-3-7-22(15-19)27-25(28)17-20-10-11-23-24(16-20)32-13-12-31-23/h2-7,10-11,14-16H,12-13,17H2,1H3,(H,27,28).
What are the key properties of methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 427.46 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 18286467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).