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

C20H17N3O2 — CID 19376520

IUPACmethyl 3-[4-[5-(4-cyanophenyl)-1H-imidazol-2-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2ncc(-c3ccc(C#N)cc3)[nH]2)cc1
InChIInChI=1S/C20H17N3O2/c1-25-19(24)11-6-14-2-9-17(10-3-14)20-22-13-18(23-20)16-7-4-15(12-21)5-8-16/h2-5,7-10,13H,6,11H2,1H3,(H,22,23)
InChIKeyFGIXFUJXRLAKSP-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.72
Rot. Bonds5

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

methyl 3-[4-[5-(4-cyanophenyl)-1H-imidazol-2-yl]phenyl]propanoate (PubChem CID 19376520) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is methyl 3-[4-[5-(4-cyanophenyl)-1H-imidazol-2-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[5-(4-cyanophenyl)-1H-imidazol-2-yl]phenyl]propanoate
PubChem CID19376520
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Namemethyl 3-[4-[5-(4-cyanophenyl)-1H-imidazol-2-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2ncc(-c3ccc(C#N)cc3)[nH]2)cc1
InChIInChI=1S/C20H17N3O2/c1-25-19(24)11-6-14-2-9-17(10-3-14)20-22-13-18(23-20)16-7-4-15(12-21)5-8-16/h2-5,7-10,13H,6,11H2,1H3,(H,22,23)
InChIKeyFGIXFUJXRLAKSP-UHFFFAOYSA-N
XLogP3.72
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[5-(4-cyanophenyl)-1H-imidazol-2-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[5-(4-cyanophenyl)-1H-imidazol-2-yl]phenyl]propanoate (CID 19376520) is methyl 3-[4-[5-(4-cyanophenyl)-1H-imidazol-2-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[5-(4-cyanophenyl)-1H-imidazol-2-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[5-(4-cyanophenyl)-1H-imidazol-2-yl]phenyl]propanoate is COC(=O)CCc1ccc(-c2ncc(-c3ccc(C#N)cc3)[nH]2)cc1.
What is the InChIKey of methyl 3-[4-[5-(4-cyanophenyl)-1H-imidazol-2-yl]phenyl]propanoate?
The InChIKey is FGIXFUJXRLAKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-25-19(24)11-6-14-2-9-17(10-3-14)20-22-13-18(23-20)16-7-4-15(12-21)5-8-16/h2-5,7-10,13H,6,11H2,1H3,(H,22,23).
What are the key properties of methyl 3-[4-[5-(4-cyanophenyl)-1H-imidazol-2-yl]phenyl]propanoate?
methyl 3-[4-[5-(4-cyanophenyl)-1H-imidazol-2-yl]phenyl]propanoate has a molecular weight of 331.38 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[5-(4-cyanophenyl)-1H-imidazol-2-yl]phenyl]propanoate is sourced from PubChem (CID 19376520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).