methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate

C26H21N3O4 — CID 55531556

IUPACmethyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)Cn3c(=O)n(C)c4ccccc43)c2)c1
InChIInChI=1S/C26H21N3O4/c1-28-22-11-3-4-12-23(22)29(26(28)32)17-24(30)27-21-10-6-8-19(16-21)14-13-18-7-5-9-20(15-18)25(31)33-2/h3-12,15-16H,17H2,1-2H3,(H,27,30)
InChIKeyIFKVDYKUKINJHL-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.17
Rot. Bonds4

About methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate (PubChem CID 55531556) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate
PubChem CID55531556
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Namemethyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)Cn3c(=O)n(C)c4ccccc43)c2)c1
InChIInChI=1S/C26H21N3O4/c1-28-22-11-3-4-12-23(22)29(26(28)32)17-24(30)27-21-10-6-8-19(16-21)14-13-18-7-5-9-20(15-18)25(31)33-2/h3-12,15-16H,17H2,1-2H3,(H,27,30)
InChIKeyIFKVDYKUKINJHL-UHFFFAOYSA-N
XLogP3.17
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate with MolForge

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Related Compounds

N-[3-(methoxymethyl)phenyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 32639195
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
2-(3-methyl-2-oxobenzimidazol-1-yl)-N-[3-[(R)-methylsulfinyl]phenyl]acetamide
CID 95619904
methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate
CID 46548364
methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]benzoate
CID 26067711
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-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate
CID 30750673
tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate
CID 55851449
methyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate
CID 46633235
2-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-phenylphenyl)acetamide
CID 24609349

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate (CID 55531556) is methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)Cn3c(=O)n(C)c4ccccc43)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate?
The InChIKey is IFKVDYKUKINJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-28-22-11-3-4-12-23(22)29(26(28)32)17-24(30)27-21-10-6-8-19(16-21)14-13-18-7-5-9-20(15-18)25(31)33-2/h3-12,15-16H,17H2,1-2H3,(H,27,30).
What are the key properties of methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 439.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 55531556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).