methyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate

C24H20N2O3 — CID 134048158

IUPACmethyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)CCc3cccnc3)c2)c1
InChIInChI=1S/C24H20N2O3/c1-29-24(28)21-8-2-5-18(15-21)10-11-19-6-3-9-22(16-19)26-23(27)13-12-20-7-4-14-25-17-20/h2-9,14-17H,12-13H2,1H3,(H,26,27)
InChIKeySZEWGUHRVOPESK-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.84
Rot. Bonds5

About methyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate

methyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate (PubChem CID 134048158) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is methyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate
PubChem CID134048158
Molecular FormulaC24H20N2O3
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC Namemethyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)CCc3cccnc3)c2)c1
InChIInChI=1S/C24H20N2O3/c1-29-24(28)21-8-2-5-18(15-21)10-11-19-6-3-9-22(16-19)26-23(27)13-12-20-7-4-14-25-17-20/h2-9,14-17H,12-13H2,1H3,(H,26,27)
InChIKeySZEWGUHRVOPESK-UHFFFAOYSA-N
XLogP3.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.84
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-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate
CID 86994039
N-(3-acetylphenyl)-3-pyridin-3-ylpropanamide
CID 9209643
methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18283964
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
N-[3-(2-aminoethoxy)phenyl]-3-pyridin-3-ylpropanamide
CID 81485538
methyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate
CID 30750673
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate
CID 56784435
methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18290502
methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
CID 100595486
methyl 3-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoate
CID 16765520
methyl 3-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)propanoylamino]benzoate
CID 110330457

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate (CID 134048158) is methyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCc3cccnc3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate?
The InChIKey is SZEWGUHRVOPESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3/c1-29-24(28)21-8-2-5-18(15-21)10-11-19-6-3-9-22(16-19)26-23(27)13-12-20-7-4-14-25-17-20/h2-9,14-17H,12-13H2,1H3,(H,26,27).
What are the key properties of methyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate?
methyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate has a molecular weight of 384.44 g/mol, XLogP of 3.84, 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-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate is sourced from PubChem (CID 134048158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).