methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate

C18H15NO3 — CID 46430776

IUPACmethyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(C)=O)c2)c1
InChIInChI=1S/C18H15NO3/c1-13(20)19-17-8-4-6-15(12-17)10-9-14-5-3-7-16(11-14)18(21)22-2/h3-8,11-12H,1-2H3,(H,19,20)
InChIKeySGEMJJMDCZMMCV-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.83
Rot. Bonds2

About methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate

methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate (PubChem CID 46430776) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
PubChem CID46430776
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Namemethyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(C)=O)c2)c1
InChIInChI=1S/C18H15NO3/c1-13(20)19-17-8-4-6-15(12-17)10-9-14-5-3-7-16(11-14)18(21)22-2/h3-8,11-12H,1-2H3,(H,19,20)
InChIKeySGEMJJMDCZMMCV-UHFFFAOYSA-N
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18290502
methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18283964
methyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate
CID 38088094
methyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate
CID 38162313
methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18288418
methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate
CID 86877127
methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate
CID 42941740
methyl 3-[2-[3-[[2-(2-cyanophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18204444
methyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate
CID 134048158
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-acetamidophenyl)ethynyl]benzoate?
The IUPAC name of methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate (CID 46430776) is methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(C)=O)c2)c1.
What is the InChIKey of methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate?
The InChIKey is SGEMJJMDCZMMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-13(20)19-17-8-4-6-15(12-17)10-9-14-5-3-7-16(11-14)18(21)22-2/h3-8,11-12H,1-2H3,(H,19,20).
What are the key properties of methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate?
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate has a molecular weight of 293.32 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate is sourced from PubChem (CID 46430776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).