(5-hydroxy-4-imidazol-1-yl-2-propan-2-ylphenyl) 2-methylpropanoate

C16H20N2O3 — CID 140670100

IUPAC(5-hydroxy-4-imidazol-1-yl-2-propan-2-ylphenyl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cc(O)c(-n2ccnc2)cc1C(C)C
InChIInChI=1S/C16H20N2O3/c1-10(2)12-7-13(18-6-5-17-9-18)14(19)8-15(12)21-16(20)11(3)4/h5-11,19H,1-4H3
InChIKeyUSGBTWHIGFABOA-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.26
Rot. Bonds4

About (5-hydroxy-4-imidazol-1-yl-2-propan-2-ylphenyl) 2-methylpropanoate

(5-hydroxy-4-imidazol-1-yl-2-propan-2-ylphenyl) 2-methylpropanoate (PubChem CID 140670100) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (5-hydroxy-4-imidazol-1-yl-2-propan-2-ylphenyl) 2-methylpropanoate.

Molecular Properties

Compound Name(5-hydroxy-4-imidazol-1-yl-2-propan-2-ylphenyl) 2-methylpropanoate
PubChem CID140670100
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(5-hydroxy-4-imidazol-1-yl-2-propan-2-ylphenyl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cc(O)c(-n2ccnc2)cc1C(C)C
InChIInChI=1S/C16H20N2O3/c1-10(2)12-7-13(18-6-5-17-9-18)14(19)8-15(12)21-16(20)11(3)4/h5-11,19H,1-4H3
InChIKeyUSGBTWHIGFABOA-UHFFFAOYSA-N
XLogP3.26
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-imidazol-1-yl-2-propan-2-ylphenyl) 2-methylpropanoate?
The IUPAC name of (5-hydroxy-4-imidazol-1-yl-2-propan-2-ylphenyl) 2-methylpropanoate (CID 140670100) is (5-hydroxy-4-imidazol-1-yl-2-propan-2-ylphenyl) 2-methylpropanoate.
What is the SMILES notation for (5-hydroxy-4-imidazol-1-yl-2-propan-2-ylphenyl) 2-methylpropanoate?
The canonical SMILES for (5-hydroxy-4-imidazol-1-yl-2-propan-2-ylphenyl) 2-methylpropanoate is CC(C)C(=O)Oc1cc(O)c(-n2ccnc2)cc1C(C)C.
What is the InChIKey of (5-hydroxy-4-imidazol-1-yl-2-propan-2-ylphenyl) 2-methylpropanoate?
The InChIKey is USGBTWHIGFABOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(2)12-7-13(18-6-5-17-9-18)14(19)8-15(12)21-16(20)11(3)4/h5-11,19H,1-4H3.
What are the key properties of (5-hydroxy-4-imidazol-1-yl-2-propan-2-ylphenyl) 2-methylpropanoate?
(5-hydroxy-4-imidazol-1-yl-2-propan-2-ylphenyl) 2-methylpropanoate has a molecular weight of 288.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-imidazol-1-yl-2-propan-2-ylphenyl) 2-methylpropanoate is sourced from PubChem (CID 140670100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).