methyl 3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propanoate

C15H15N3O2 — CID 18785133

IUPACmethyl 3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propanoate
SMILESCOC(=O)CCc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C15H15N3O2/c1-20-15(19)7-6-14-9-17-11-18(14)10-13-4-2-12(8-16)3-5-13/h2-5,9,11H,6-7,10H2,1H3
InChIKeyJXQFVDJVIUDSGF-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.91
Rot. Bonds5

About methyl 3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propanoate

methyl 3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propanoate (PubChem CID 18785133) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propanoate
PubChem CID18785133
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Namemethyl 3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propanoate
SMILESCOC(=O)CCc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C15H15N3O2/c1-20-15(19)7-6-14-9-17-11-18(14)10-13-4-2-12(8-16)3-5-13/h2-5,9,11H,6-7,10H2,1H3
InChIKeyJXQFVDJVIUDSGF-UHFFFAOYSA-N
XLogP1.91
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propanoate (CID 18785133) is methyl 3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propanoate is COC(=O)CCc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of methyl 3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propanoate?
The InChIKey is JXQFVDJVIUDSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-20-15(19)7-6-14-9-17-11-18(14)10-13-4-2-12(8-16)3-5-13/h2-5,9,11H,6-7,10H2,1H3.
What are the key properties of methyl 3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propanoate?
methyl 3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propanoate has a molecular weight of 269.30 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propanoate is sourced from PubChem (CID 18785133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).