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

C24H18FNO4 — CID 18288418

IUPACmethyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)COc3ccc(F)cc3)c2)c1
InChIInChI=1S/C24H18FNO4/c1-29-24(28)19-6-2-4-17(14-19)8-9-18-5-3-7-21(15-18)26-23(27)16-30-22-12-10-20(25)11-13-22/h2-7,10-15H,16H2,1H3,(H,26,27)
InChIKeyRPVQXIMCNGSPOG-UHFFFAOYSA-N
MW403.41 g/mol
LogP4.03
Rot. Bonds5

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

methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate (PubChem CID 18288418) has the molecular formula C24H18FNO4 and a molecular weight of 403.41 g/mol. Its IUPAC name is methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
PubChem CID18288418
Molecular FormulaC24H18FNO4
Molecular Weight403.41 g/mol
Exact Mass403.12
IUPAC Namemethyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)COc3ccc(F)cc3)c2)c1
InChIInChI=1S/C24H18FNO4/c1-29-24(28)19-6-2-4-17(14-19)8-9-18-5-3-7-21(15-18)26-23(27)16-30-22-12-10-20(25)11-13-22/h2-7,10-15H,16H2,1H3,(H,26,27)
InChIKeyRPVQXIMCNGSPOG-UHFFFAOYSA-N
XLogP4.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18290502
methyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18204444
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-[[2-(4-benzoylphenoxy)acetyl]amino]benzoate
CID 2592757
methyl 2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenoxy]acetate
CID 17341883
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
2-(4-fluorophenoxy)-N-(3-hydroxyphenyl)acetamide
CID 6458581
methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 31787522
3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860643
methyl 3-[[4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoyl]oxymethyl]benzoate
CID 29405129
methyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate
CID 55740061

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate (CID 18288418) is methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)COc3ccc(F)cc3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate?
The InChIKey is RPVQXIMCNGSPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO4/c1-29-24(28)19-6-2-4-17(14-19)8-9-18-5-3-7-21(15-18)26-23(27)16-30-22-12-10-20(25)11-13-22/h2-7,10-15H,16H2,1H3,(H,26,27).
What are the key properties of methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 403.41 g/mol, XLogP of 4.03, 5 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-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 18288418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).