methyl 3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]propanoate

C14H15ClN2O2 — CID 167957271

IUPACmethyl 3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]propanoate
SMILESCOC(=O)CCc1cn(Cc2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H15ClN2O2/c1-19-14(18)7-6-13-9-17(10-16-13)8-11-2-4-12(15)5-3-11/h2-5,9-10H,6-8H2,1H3
InChIKeyYGEOSOOXYDGCSF-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.69
Rot. Bonds5

About methyl 3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]propanoate

methyl 3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]propanoate (PubChem CID 167957271) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is methyl 3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]propanoate
PubChem CID167957271
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Namemethyl 3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]propanoate
SMILESCOC(=O)CCc1cn(Cc2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H15ClN2O2/c1-19-14(18)7-6-13-9-17(10-16-13)8-11-2-4-12(15)5-3-11/h2-5,9-10H,6-8H2,1H3
InChIKeyYGEOSOOXYDGCSF-UHFFFAOYSA-N
XLogP2.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]propanoate (CID 167957271) is methyl 3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]propanoate is COC(=O)CCc1cn(Cc2ccc(Cl)cc2)cn1.
What is the InChIKey of methyl 3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]propanoate?
The InChIKey is YGEOSOOXYDGCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-19-14(18)7-6-13-9-17(10-16-13)8-11-2-4-12(15)5-3-11/h2-5,9-10H,6-8H2,1H3.
What are the key properties of methyl 3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]propanoate?
methyl 3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]propanoate has a molecular weight of 278.74 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]propanoate is sourced from PubChem (CID 167957271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).