methyl 3-[4-[5-(4-cyanophenyl)-4-methyl-2-oxo-1H-imidazol-3-yl]phenyl]propanoate

C21H19N3O3 — CID 22098368

IUPACmethyl 3-[4-[5-(4-cyanophenyl)-4-methyl-2-oxo-1H-imidazol-3-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-n2c(C)c(-c3ccc(C#N)cc3)[nH]c2=O)cc1
InChIInChI=1S/C21H19N3O3/c1-14-20(17-8-3-16(13-22)4-9-17)23-21(26)24(14)18-10-5-15(6-11-18)7-12-19(25)27-2/h3-6,8-11H,7,12H2,1-2H3,(H,23,26)
InChIKeyVASILVDUWDWMBL-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.12
Rot. Bonds5

About methyl 3-[4-[5-(4-cyanophenyl)-4-methyl-2-oxo-1H-imidazol-3-yl]phenyl]propanoate

methyl 3-[4-[5-(4-cyanophenyl)-4-methyl-2-oxo-1H-imidazol-3-yl]phenyl]propanoate (PubChem CID 22098368) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl 3-[4-[5-(4-cyanophenyl)-4-methyl-2-oxo-1H-imidazol-3-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[5-(4-cyanophenyl)-4-methyl-2-oxo-1H-imidazol-3-yl]phenyl]propanoate
PubChem CID22098368
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Namemethyl 3-[4-[5-(4-cyanophenyl)-4-methyl-2-oxo-1H-imidazol-3-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-n2c(C)c(-c3ccc(C#N)cc3)[nH]c2=O)cc1
InChIInChI=1S/C21H19N3O3/c1-14-20(17-8-3-16(13-22)4-9-17)23-21(26)24(14)18-10-5-15(6-11-18)7-12-19(25)27-2/h3-6,8-11H,7,12H2,1-2H3,(H,23,26)
InChIKeyVASILVDUWDWMBL-UHFFFAOYSA-N
XLogP3.12
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[5-(4-cyanophenyl)-4-methyl-2-oxo-1H-imidazol-3-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[5-(4-cyanophenyl)-4-methyl-2-oxo-1H-imidazol-3-yl]phenyl]propanoate (CID 22098368) is methyl 3-[4-[5-(4-cyanophenyl)-4-methyl-2-oxo-1H-imidazol-3-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[5-(4-cyanophenyl)-4-methyl-2-oxo-1H-imidazol-3-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[5-(4-cyanophenyl)-4-methyl-2-oxo-1H-imidazol-3-yl]phenyl]propanoate is COC(=O)CCc1ccc(-n2c(C)c(-c3ccc(C#N)cc3)[nH]c2=O)cc1.
What is the InChIKey of methyl 3-[4-[5-(4-cyanophenyl)-4-methyl-2-oxo-1H-imidazol-3-yl]phenyl]propanoate?
The InChIKey is VASILVDUWDWMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-14-20(17-8-3-16(13-22)4-9-17)23-21(26)24(14)18-10-5-15(6-11-18)7-12-19(25)27-2/h3-6,8-11H,7,12H2,1-2H3,(H,23,26).
What are the key properties of methyl 3-[4-[5-(4-cyanophenyl)-4-methyl-2-oxo-1H-imidazol-3-yl]phenyl]propanoate?
methyl 3-[4-[5-(4-cyanophenyl)-4-methyl-2-oxo-1H-imidazol-3-yl]phenyl]propanoate has a molecular weight of 361.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[5-(4-cyanophenyl)-4-methyl-2-oxo-1H-imidazol-3-yl]phenyl]propanoate is sourced from PubChem (CID 22098368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).