1-imidazol-1-yl-3-(4-octylphenoxy)propan-2-one

C20H28N2O2 — CID 46230393

IUPAC1-imidazol-1-yl-3-(4-octylphenoxy)propan-2-one
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ccnc2)cc1
InChIInChI=1S/C20H28N2O2/c1-2-3-4-5-6-7-8-18-9-11-20(12-10-18)24-16-19(23)15-22-14-13-21-17-22/h9-14,17H,2-8,15-16H2,1H3
InChIKeyCGVPWFIJGMBNPP-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.43
Rot. Bonds12

About 1-imidazol-1-yl-3-(4-octylphenoxy)propan-2-one

1-imidazol-1-yl-3-(4-octylphenoxy)propan-2-one (PubChem CID 46230393) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-imidazol-1-yl-3-(4-octylphenoxy)propan-2-one.

Molecular Properties

Compound Name1-imidazol-1-yl-3-(4-octylphenoxy)propan-2-one
PubChem CID46230393
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-imidazol-1-yl-3-(4-octylphenoxy)propan-2-one
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ccnc2)cc1
InChIInChI=1S/C20H28N2O2/c1-2-3-4-5-6-7-8-18-9-11-20(12-10-18)24-16-19(23)15-22-14-13-21-17-22/h9-14,17H,2-8,15-16H2,1H3
InChIKeyCGVPWFIJGMBNPP-UHFFFAOYSA-N
XLogP4.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-3-(4-octylphenoxy)propan-2-one?
The IUPAC name of 1-imidazol-1-yl-3-(4-octylphenoxy)propan-2-one (CID 46230393) is 1-imidazol-1-yl-3-(4-octylphenoxy)propan-2-one.
What is the SMILES notation for 1-imidazol-1-yl-3-(4-octylphenoxy)propan-2-one?
The canonical SMILES for 1-imidazol-1-yl-3-(4-octylphenoxy)propan-2-one is CCCCCCCCc1ccc(OCC(=O)Cn2ccnc2)cc1.
What is the InChIKey of 1-imidazol-1-yl-3-(4-octylphenoxy)propan-2-one?
The InChIKey is CGVPWFIJGMBNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-2-3-4-5-6-7-8-18-9-11-20(12-10-18)24-16-19(23)15-22-14-13-21-17-22/h9-14,17H,2-8,15-16H2,1H3.
What are the key properties of 1-imidazol-1-yl-3-(4-octylphenoxy)propan-2-one?
1-imidazol-1-yl-3-(4-octylphenoxy)propan-2-one has a molecular weight of 328.46 g/mol, XLogP of 4.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-3-(4-octylphenoxy)propan-2-one is sourced from PubChem (CID 46230393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).