phenyl 7-(2-methylimidazol-1-yl)heptanoate

C17H22N2O2 — CID 67587513

IUPACphenyl 7-(2-methylimidazol-1-yl)heptanoate
SMILESCc1nccn1CCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C17H22N2O2/c1-15-18-12-14-19(15)13-8-3-2-7-11-17(20)21-16-9-5-4-6-10-16/h4-6,9-10,12,14H,2-3,7-8,11,13H2,1H3
InChIKeyUSTYXTOALYKMMI-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.75
Rot. Bonds8

About phenyl 7-(2-methylimidazol-1-yl)heptanoate

phenyl 7-(2-methylimidazol-1-yl)heptanoate (PubChem CID 67587513) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is phenyl 7-(2-methylimidazol-1-yl)heptanoate.

Molecular Properties

Compound Namephenyl 7-(2-methylimidazol-1-yl)heptanoate
PubChem CID67587513
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Namephenyl 7-(2-methylimidazol-1-yl)heptanoate
SMILESCc1nccn1CCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C17H22N2O2/c1-15-18-12-14-19(15)13-8-3-2-7-11-17(20)21-16-9-5-4-6-10-16/h4-6,9-10,12,14H,2-3,7-8,11,13H2,1H3
InChIKeyUSTYXTOALYKMMI-UHFFFAOYSA-N
XLogP3.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 7-(2-methylimidazol-1-yl)heptanoate?
The IUPAC name of phenyl 7-(2-methylimidazol-1-yl)heptanoate (CID 67587513) is phenyl 7-(2-methylimidazol-1-yl)heptanoate.
What is the SMILES notation for phenyl 7-(2-methylimidazol-1-yl)heptanoate?
The canonical SMILES for phenyl 7-(2-methylimidazol-1-yl)heptanoate is Cc1nccn1CCCCCCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 7-(2-methylimidazol-1-yl)heptanoate?
The InChIKey is USTYXTOALYKMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-15-18-12-14-19(15)13-8-3-2-7-11-17(20)21-16-9-5-4-6-10-16/h4-6,9-10,12,14H,2-3,7-8,11,13H2,1H3.
What are the key properties of phenyl 7-(2-methylimidazol-1-yl)heptanoate?
phenyl 7-(2-methylimidazol-1-yl)heptanoate has a molecular weight of 286.38 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 7-(2-methylimidazol-1-yl)heptanoate is sourced from PubChem (CID 67587513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).