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

C20H17N3O3 — CID 22098243

IUPACmethyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2cn(-c3ccc(C#N)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C20H17N3O3/c1-26-19(24)11-6-14-2-7-16(8-3-14)18-13-23(20(25)22-18)17-9-4-15(12-21)5-10-17/h2-5,7-10,13H,6,11H2,1H3,(H,22,25)
InChIKeyYLDNSWRQSGSSCR-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.81
Rot. Bonds5

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

methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate (PubChem CID 22098243) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate
PubChem CID22098243
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Namemethyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2cn(-c3ccc(C#N)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C20H17N3O3/c1-26-19(24)11-6-14-2-7-16(8-3-14)18-13-23(20(25)22-18)17-9-4-15(12-21)5-10-17/h2-5,7-10,13H,6,11H2,1H3,(H,22,25)
InChIKeyYLDNSWRQSGSSCR-UHFFFAOYSA-N
XLogP2.81
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate (CID 22098243) is methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate is COC(=O)CCc1ccc(-c2cn(-c3ccc(C#N)cc3)c(=O)[nH]2)cc1.
What is the InChIKey of methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate?
The InChIKey is YLDNSWRQSGSSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-26-19(24)11-6-14-2-7-16(8-3-14)18-13-23(20(25)22-18)17-9-4-15(12-21)5-10-17/h2-5,7-10,13H,6,11H2,1H3,(H,22,25).
What are the key properties of methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate?
methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate has a molecular weight of 347.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate is sourced from PubChem (CID 22098243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).