methyl 3-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate

C14H16N2O4 — CID 2964781

IUPACmethyl 3-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate
SMILESCOC(=O)c1cccc(OCC(O)Cn2ccnc2)c1
InChIInChI=1S/C14H16N2O4/c1-19-14(18)11-3-2-4-13(7-11)20-9-12(17)8-16-6-5-15-10-16/h2-7,10,12,17H,8-9H2,1H3
InChIKeyQTMXDAMRBYJRTO-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.11
Rot. Bonds6

About methyl 3-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate

methyl 3-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate (PubChem CID 2964781) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 3-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate
PubChem CID2964781
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 3-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate
SMILESCOC(=O)c1cccc(OCC(O)Cn2ccnc2)c1
InChIInChI=1S/C14H16N2O4/c1-19-14(18)11-3-2-4-13(7-11)20-9-12(17)8-16-6-5-15-10-16/h2-7,10,12,17H,8-9H2,1H3
InChIKeyQTMXDAMRBYJRTO-UHFFFAOYSA-N
XLogP1.11
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate?
The IUPAC name of methyl 3-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate (CID 2964781) is methyl 3-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate.
What is the SMILES notation for methyl 3-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate?
The canonical SMILES for methyl 3-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate is COC(=O)c1cccc(OCC(O)Cn2ccnc2)c1.
What is the InChIKey of methyl 3-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate?
The InChIKey is QTMXDAMRBYJRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-19-14(18)11-3-2-4-13(7-11)20-9-12(17)8-16-6-5-15-10-16/h2-7,10,12,17H,8-9H2,1H3.
What are the key properties of methyl 3-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate?
methyl 3-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate has a molecular weight of 276.29 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate is sourced from PubChem (CID 2964781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).