methyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate

C26H23FN2O4 — CID 55740061

IUPACmethyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)N(C)CCOc3ccccc3F)c2)c1
InChIInChI=1S/C26H23FN2O4/c1-29(15-16-33-24-12-4-3-11-23(24)27)26(31)28-22-10-6-8-20(18-22)14-13-19-7-5-9-21(17-19)25(30)32-2/h3-12,17-18H,15-16H2,1-2H3,(H,28,31)
InChIKeyYSMCEAPUMXYFKN-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.55
Rot. Bonds6

About methyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate (PubChem CID 55740061) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate
PubChem CID55740061
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Namemethyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)N(C)CCOc3ccccc3F)c2)c1
InChIInChI=1S/C26H23FN2O4/c1-29(15-16-33-24-12-4-3-11-23(24)27)26(31)28-22-10-6-8-20(18-22)14-13-19-7-5-9-21(17-19)25(30)32-2/h3-12,17-18H,15-16H2,1-2H3,(H,28,31)
InChIKeyYSMCEAPUMXYFKN-UHFFFAOYSA-N
XLogP4.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate with MolForge

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Related Compounds

methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18288418
3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea
CID 78839338
3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid
CID 122076118
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
methyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18204444
methyl 3-[[ethyl(methyl)carbamoyl]amino]benzoate
CID 78916676
methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18283964
3-fluoro-N-[2-(2-fluorophenoxy)ethyl]-N-methylbenzamide
CID 134044702
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxyphenyl)-1-methylurea
CID 51328279
methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18290502
3-amino-N-[2-(2-fluorophenoxy)ethyl]-N-methylbenzamide
CID 60936955

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate (CID 55740061) is methyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)N(C)CCOc3ccccc3F)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate?
The InChIKey is YSMCEAPUMXYFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-29(15-16-33-24-12-4-3-11-23(24)27)26(31)28-22-10-6-8-20(18-22)14-13-19-7-5-9-21(17-19)25(30)32-2/h3-12,17-18H,15-16H2,1-2H3,(H,28,31).
What are the key properties of methyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 446.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 55740061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).