methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate

C25H21NO5 — CID 18290502

IUPACmethyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)COc3ccc(OC)cc3)c2)c1
InChIInChI=1S/C25H21NO5/c1-29-22-11-13-23(14-12-22)31-17-24(27)26-21-8-4-6-19(16-21)10-9-18-5-3-7-20(15-18)25(28)30-2/h3-8,11-16H,17H2,1-2H3,(H,26,27)
InChIKeySKHBJENXSCQXPO-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.90
Rot. Bonds6

About methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate (PubChem CID 18290502) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate
PubChem CID18290502
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Namemethyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)COc3ccc(OC)cc3)c2)c1
InChIInChI=1S/C25H21NO5/c1-29-22-11-13-23(14-12-22)31-17-24(27)26-21-8-4-6-19(16-21)10-9-18-5-3-7-20(15-18)25(28)30-2/h3-8,11-16H,17H2,1-2H3,(H,26,27)
InChIKeySKHBJENXSCQXPO-UHFFFAOYSA-N
XLogP3.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.90
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-(4-methoxyphenoxy)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-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18204444
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
methyl 3-[[2-(4-benzoylphenoxy)acetyl]amino]benzoate
CID 2592757
N-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231339
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
N-(3-carbamothioylphenyl)-2-(4-methoxyphenoxy)acetamide
CID 39158622
methyl 3-[[4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoyl]oxymethyl]benzoate
CID 29405129
methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18283964
N-(3-cyanophenyl)-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713816
methyl 3-[(2-quinolin-6-yloxyacetyl)amino]benzoate
CID 112978710
methyl 3-[2-(4-methoxyphenoxy)ethylcarbamoylamino]benzoate
CID 108990581

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate (CID 18290502) is methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)COc3ccc(OC)cc3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate?
The InChIKey is SKHBJENXSCQXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-29-22-11-13-23(14-12-22)31-17-24(27)26-21-8-4-6-19(16-21)10-9-18-5-3-7-20(15-18)25(28)30-2/h3-8,11-16H,17H2,1-2H3,(H,26,27).
What are the key properties of methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 415.45 g/mol, XLogP of 3.90, 6 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-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 18290502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).