methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate

C21H16N4O2 — CID 16679785

IUPACmethyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(Cn2c(C)nc(C#N)c2C#N)cc1
InChIInChI=1S/C21H16N4O2/c1-14-24-19(11-22)20(12-23)25(14)13-15-7-9-16(10-8-15)17-5-3-4-6-18(17)21(26)27-2/h3-10H,13H2,1-2H3
InChIKeyMOYHIFCVIWFQIX-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.44
Rot. Bonds4

About methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate

methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate (PubChem CID 16679785) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate
PubChem CID16679785
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Namemethyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(Cn2c(C)nc(C#N)c2C#N)cc1
InChIInChI=1S/C21H16N4O2/c1-14-24-19(11-22)20(12-23)25(14)13-15-7-9-16(10-8-15)17-5-3-4-6-18(17)21(26)27-2/h3-10H,13H2,1-2H3
InChIKeyMOYHIFCVIWFQIX-UHFFFAOYSA-N
XLogP3.44
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate with MolForge

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Related Compounds

methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate
CID 22596778
methyl 2-[4-[(6-chloro-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoate
CID 21464282
methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate
CID 11035827
tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate
CID 19036156
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
methyl 2-(1-benzyl-2-fluoro-6-oxo-4-pyridinyl)benzoate
CID 169227202
methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate
CID 67753421
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate
CID 67792921
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188
methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate
CID 122364093

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate (CID 16679785) is methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(Cn2c(C)nc(C#N)c2C#N)cc1.
What is the InChIKey of methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate?
The InChIKey is MOYHIFCVIWFQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-14-24-19(11-22)20(12-23)25(14)13-15-7-9-16(10-8-15)17-5-3-4-6-18(17)21(26)27-2/h3-10H,13H2,1-2H3.
What are the key properties of methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate?
methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate has a molecular weight of 356.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 16679785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).