methyl 3-[4-[3-[3-(cyanomethyl)phenyl]-2-oxoimidazol-1-yl]phenyl]propanoate

C21H19N3O3 — CID 22098367

IUPACmethyl 3-[4-[3-[3-(cyanomethyl)phenyl]-2-oxoimidazol-1-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-n2ccn(-c3cccc(CC#N)c3)c2=O)cc1
InChIInChI=1S/C21H19N3O3/c1-27-20(25)10-7-16-5-8-18(9-6-16)23-13-14-24(21(23)26)19-4-2-3-17(15-19)11-12-22/h2-6,8-9,13-15H,7,10-11H2,1H3
InChIKeyOLOREBVVCPCAQQ-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.80
Rot. Bonds6

About methyl 3-[4-[3-[3-(cyanomethyl)phenyl]-2-oxoimidazol-1-yl]phenyl]propanoate

methyl 3-[4-[3-[3-(cyanomethyl)phenyl]-2-oxoimidazol-1-yl]phenyl]propanoate (PubChem CID 22098367) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl 3-[4-[3-[3-(cyanomethyl)phenyl]-2-oxoimidazol-1-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[3-(cyanomethyl)phenyl]-2-oxoimidazol-1-yl]phenyl]propanoate
PubChem CID22098367
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Namemethyl 3-[4-[3-[3-(cyanomethyl)phenyl]-2-oxoimidazol-1-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-n2ccn(-c3cccc(CC#N)c3)c2=O)cc1
InChIInChI=1S/C21H19N3O3/c1-27-20(25)10-7-16-5-8-18(9-6-16)23-13-14-24(21(23)26)19-4-2-3-17(15-19)11-12-22/h2-6,8-9,13-15H,7,10-11H2,1H3
InChIKeyOLOREBVVCPCAQQ-UHFFFAOYSA-N
XLogP2.80
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 3-[4-[3-[4-(aminomethyl)phenyl]-4-methyl-2-oxoimidazol-1-yl]phenyl]propanoate
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3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid
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methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate
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ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate
CID 22098536
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[3-(cyanomethyl)phenyl]-2-oxoimidazol-1-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-[3-(cyanomethyl)phenyl]-2-oxoimidazol-1-yl]phenyl]propanoate (CID 22098367) is methyl 3-[4-[3-[3-(cyanomethyl)phenyl]-2-oxoimidazol-1-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-[3-(cyanomethyl)phenyl]-2-oxoimidazol-1-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-[3-(cyanomethyl)phenyl]-2-oxoimidazol-1-yl]phenyl]propanoate is COC(=O)CCc1ccc(-n2ccn(-c3cccc(CC#N)c3)c2=O)cc1.
What is the InChIKey of methyl 3-[4-[3-[3-(cyanomethyl)phenyl]-2-oxoimidazol-1-yl]phenyl]propanoate?
The InChIKey is OLOREBVVCPCAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-27-20(25)10-7-16-5-8-18(9-6-16)23-13-14-24(21(23)26)19-4-2-3-17(15-19)11-12-22/h2-6,8-9,13-15H,7,10-11H2,1H3.
What are the key properties of methyl 3-[4-[3-[3-(cyanomethyl)phenyl]-2-oxoimidazol-1-yl]phenyl]propanoate?
methyl 3-[4-[3-[3-(cyanomethyl)phenyl]-2-oxoimidazol-1-yl]phenyl]propanoate has a molecular weight of 361.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[3-(cyanomethyl)phenyl]-2-oxoimidazol-1-yl]phenyl]propanoate is sourced from PubChem (CID 22098367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).