methyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate

C25H18N2O4 — CID 18204444

IUPACmethyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)COc3ccccc3C#N)c2)c1
InChIInChI=1S/C25H18N2O4/c1-30-25(29)20-9-4-6-18(14-20)12-13-19-7-5-10-22(15-19)27-24(28)17-31-23-11-3-2-8-21(23)16-26/h2-11,14-15H,17H2,1H3,(H,27,28)
InChIKeySHGQJUZKJXTRJT-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.76
Rot. Bonds5

About methyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate (PubChem CID 18204444) has the molecular formula C25H18N2O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
PubChem CID18204444
Molecular FormulaC25H18N2O4
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Namemethyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)COc3ccccc3C#N)c2)c1
InChIInChI=1S/C25H18N2O4/c1-30-25(29)20-9-4-6-18(14-20)12-13-19-7-5-10-22(15-19)27-24(28)17-31-23-11-3-2-8-21(23)16-26/h2-11,14-15H,17H2,1H3,(H,27,28)
InChIKeySHGQJUZKJXTRJT-UHFFFAOYSA-N
XLogP3.76
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.76
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-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate with MolForge

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Related Compounds

methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18288418
methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18290502
3-[[2-(2-cyanophenoxy)acetyl]amino]benzamide
CID 78779251
2-(2-cyanophenoxy)-N-(3-iodophenyl)acetamide
CID 2565297
methyl 3-[[2-(2-cyanophenoxy)acetyl]amino]-4-methylbenzoate
CID 7382502
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
N-(3-cyanophenyl)-2-(2-hydroxyphenoxy)acetamide
CID 78769028
2-(2-cyanophenoxy)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 18231496
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854141
2-(2-cyanophenoxy)-N-[4-(2-methoxyphenoxy)phenyl]acetamide
CID 27901734
2-(2-cyanophenoxy)-N-(3-iodo-4-methylphenyl)acetamide
CID 8874271

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate (CID 18204444) is methyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)COc3ccccc3C#N)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate?
The InChIKey is SHGQJUZKJXTRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4/c1-30-25(29)20-9-4-6-18(14-20)12-13-19-7-5-10-22(15-19)27-24(28)17-31-23-11-3-2-8-21(23)16-26/h2-11,14-15H,17H2,1H3,(H,27,28).
What are the key properties of methyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 410.43 g/mol, XLogP of 3.76, 5 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-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 18204444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).