methyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate

C13H13ClN2O2 — CID 82561216

IUPACmethyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1ccnc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O2/c1-9(13(17)18-2)16-8-7-15-12(16)10-3-5-11(14)6-4-10/h3-9H,1-2H3
InChIKeyBDFWREBLJSSLMI-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.94
Rot. Bonds3

About methyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate

methyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate (PubChem CID 82561216) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is methyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate
PubChem CID82561216
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Namemethyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1ccnc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O2/c1-9(13(17)18-2)16-8-7-15-12(16)10-3-5-11(14)6-4-10/h3-9H,1-2H3
InChIKeyBDFWREBLJSSLMI-UHFFFAOYSA-N
XLogP2.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate?
The IUPAC name of methyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate (CID 82561216) is methyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate is COC(=O)C(C)n1ccnc1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate?
The InChIKey is BDFWREBLJSSLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-9(13(17)18-2)16-8-7-15-12(16)10-3-5-11(14)6-4-10/h3-9H,1-2H3.
What are the key properties of methyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate?
methyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate has a molecular weight of 264.71 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate is sourced from PubChem (CID 82561216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).