methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate

C34H32N4O4 — CID 70227454

IUPACmethyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate
SMILESCOC(=O)CC(Nc1ccccc1C(=O)c1ccccc1)c1ccc(OCCn2nc(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C34H32N4O4/c1-24-35-34(27-13-7-4-8-14-27)37-38(24)21-22-42-28-19-17-25(18-20-28)31(23-32(39)41-2)36-30-16-10-9-15-29(30)33(40)26-11-5-3-6-12-26/h3-20,31,36H,21-23H2,1-2H3
InChIKeyZYAQMYGPBYTJEX-UHFFFAOYSA-N
MW560.65 g/mol
LogP6.28
Rot. Bonds12

About methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate

methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate (PubChem CID 70227454) has the molecular formula C34H32N4O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate
PubChem CID70227454
Molecular FormulaC34H32N4O4
Molecular Weight560.65 g/mol
Exact Mass560.24
IUPAC Namemethyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate
SMILESCOC(=O)CC(Nc1ccccc1C(=O)c1ccccc1)c1ccc(OCCn2nc(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C34H32N4O4/c1-24-35-34(27-13-7-4-8-14-27)37-38(24)21-22-42-28-19-17-25(18-20-28)31(23-32(39)41-2)36-30-16-10-9-15-29(30)33(40)26-11-5-3-6-12-26/h3-20,31,36H,21-23H2,1-2H3
InChIKeyZYAQMYGPBYTJEX-UHFFFAOYSA-N
XLogP6.28
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoate
CID 70229713
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate
CID 10530907
3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid
CID 67534295
methyl 3-anilino-3-(4-methoxyphenyl)propanoate
CID 146162562
methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 70229751
methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate
CID 10121358
methyl 3-(4-chlorophenyl)-3-[[6-oxo-1-(2-phenoxyethyl)pyridazine-3-carbonyl]amino]propanoate
CID 55437033
methyl 3-[2-(methoxymethoxy)anilino]-3-phenylpropanoate
CID 101063224
2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;ethane
CID 143761498
methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate
CID 43839948
3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 3897181
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate
CID 69125831

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate?
The IUPAC name of methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate (CID 70227454) is methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate is COC(=O)CC(Nc1ccccc1C(=O)c1ccccc1)c1ccc(OCCn2nc(-c3ccccc3)nc2C)cc1.
What is the InChIKey of methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate?
The InChIKey is ZYAQMYGPBYTJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O4/c1-24-35-34(27-13-7-4-8-14-27)37-38(24)21-22-42-28-19-17-25(18-20-28)31(23-32(39)41-2)36-30-16-10-9-15-29(30)33(40)26-11-5-3-6-12-26/h3-20,31,36H,21-23H2,1-2H3.
What are the key properties of methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate?
methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate has a molecular weight of 560.65 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 70227454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).