propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate

C17H22N2O2 — CID 54557825

IUPACpropan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate
SMILESCCCC(c1ccc(C(=O)OC(C)C)cc1)n1ccnc1
InChIInChI=1S/C17H22N2O2/c1-4-5-16(19-11-10-18-12-19)14-6-8-15(9-7-14)17(20)21-13(2)3/h6-13,16H,4-5H2,1-3H3
InChIKeyZOJZKVAARKAGTK-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.84
Rot. Bonds6

About propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate

propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate (PubChem CID 54557825) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate
PubChem CID54557825
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Namepropan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate
SMILESCCCC(c1ccc(C(=O)OC(C)C)cc1)n1ccnc1
InChIInChI=1S/C17H22N2O2/c1-4-5-16(19-11-10-18-12-19)14-6-8-15(9-7-14)17(20)21-13(2)3/h6-13,16H,4-5H2,1-3H3
InChIKeyZOJZKVAARKAGTK-UHFFFAOYSA-N
XLogP3.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate?
The IUPAC name of propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate (CID 54557825) is propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate.
What is the SMILES notation for propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate?
The canonical SMILES for propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate is CCCC(c1ccc(C(=O)OC(C)C)cc1)n1ccnc1.
What is the InChIKey of propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate?
The InChIKey is ZOJZKVAARKAGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-5-16(19-11-10-18-12-19)14-6-8-15(9-7-14)17(20)21-13(2)3/h6-13,16H,4-5H2,1-3H3.
What are the key properties of propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate?
propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate has a molecular weight of 286.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate is sourced from PubChem (CID 54557825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).