8-imidazol-1-yl-2-phenyloctanoic acid;hydrochloride

C17H23ClN2O2 — CID 12870538

IUPAC8-imidazol-1-yl-2-phenyloctanoic acid;hydrochloride
SMILESCl.O=C(O)C(CCCCCCn1ccnc1)c1ccccc1
InChIInChI=1S/C17H22N2O2.ClH/c20-17(21)16(15-8-4-3-5-9-15)10-6-1-2-7-12-19-13-11-18-14-19;/h3-5,8-9,11,13-14,16H,1-2,6-7,10,12H2,(H,20,21);1H
InChIKeyDLICNNKFLLTGEG-UHFFFAOYSA-N
MW322.84 g/mol
LogP4.12
Rot. Bonds9

About 8-imidazol-1-yl-2-phenyloctanoic acid;hydrochloride

8-imidazol-1-yl-2-phenyloctanoic acid;hydrochloride (PubChem CID 12870538) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 8-imidazol-1-yl-2-phenyloctanoic acid;hydrochloride.

Molecular Properties

Compound Name8-imidazol-1-yl-2-phenyloctanoic acid;hydrochloride
PubChem CID12870538
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name8-imidazol-1-yl-2-phenyloctanoic acid;hydrochloride
SMILESCl.O=C(O)C(CCCCCCn1ccnc1)c1ccccc1
InChIInChI=1S/C17H22N2O2.ClH/c20-17(21)16(15-8-4-3-5-9-15)10-6-1-2-7-12-19-13-11-18-14-19;/h3-5,8-9,11,13-14,16H,1-2,6-7,10,12H2,(H,20,21);1H
InChIKeyDLICNNKFLLTGEG-UHFFFAOYSA-N
XLogP4.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 8-imidazol-1-yl-2-phenyloctanoic acid;hydrochloride?
The IUPAC name of 8-imidazol-1-yl-2-phenyloctanoic acid;hydrochloride (CID 12870538) is 8-imidazol-1-yl-2-phenyloctanoic acid;hydrochloride.
What is the SMILES notation for 8-imidazol-1-yl-2-phenyloctanoic acid;hydrochloride?
The canonical SMILES for 8-imidazol-1-yl-2-phenyloctanoic acid;hydrochloride is Cl.O=C(O)C(CCCCCCn1ccnc1)c1ccccc1.
What is the InChIKey of 8-imidazol-1-yl-2-phenyloctanoic acid;hydrochloride?
The InChIKey is DLICNNKFLLTGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.ClH/c20-17(21)16(15-8-4-3-5-9-15)10-6-1-2-7-12-19-13-11-18-14-19;/h3-5,8-9,11,13-14,16H,1-2,6-7,10,12H2,(H,20,21);1H.
What are the key properties of 8-imidazol-1-yl-2-phenyloctanoic acid;hydrochloride?
8-imidazol-1-yl-2-phenyloctanoic acid;hydrochloride has a molecular weight of 322.84 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imidazol-1-yl-2-phenyloctanoic acid;hydrochloride is sourced from PubChem (CID 12870538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).