lithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole

C15H16Cl2LiNO2 — CID 10313912

IUPAClithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)c[c-]cc2Cl)on1.[Li+]
InChIInChI=1S/C15H16Cl2NO2.Li/c1-11-10-12(20-18-11)6-3-2-4-9-19-15-13(16)7-5-8-14(15)17;/h7-8,10H,2-4,6,9H2,1H3;/q-1;+1
InChIKeyUSIAOPBITHOSKB-UHFFFAOYSA-N
MW320.14 g/mol
LogP1.89
Rot. Bonds7

About lithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole

lithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole (PubChem CID 10313912) has the molecular formula C15H16Cl2LiNO2 and a molecular weight of 320.14 g/mol. Its IUPAC name is lithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Namelithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole
PubChem CID10313912
Molecular FormulaC15H16Cl2LiNO2
Molecular Weight320.14 g/mol
Exact Mass319.07
IUPAC Namelithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)c[c-]cc2Cl)on1.[Li+]
InChIInChI=1S/C15H16Cl2NO2.Li/c1-11-10-12(20-18-11)6-3-2-4-9-19-15-13(16)7-5-8-14(15)17;/h7-8,10H,2-4,6,9H2,1H3;/q-1;+1
InChIKeyUSIAOPBITHOSKB-UHFFFAOYSA-N
XLogP1.89
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole?
The IUPAC name of lithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole (CID 10313912) is lithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for lithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for lithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2c(Cl)c[c-]cc2Cl)on1.[Li+].
What is the InChIKey of lithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole?
The InChIKey is USIAOPBITHOSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2NO2.Li/c1-11-10-12(20-18-11)6-3-2-4-9-19-15-13(16)7-5-8-14(15)17;/h7-8,10H,2-4,6,9H2,1H3;/q-1;+1.
What are the key properties of lithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole?
lithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole has a molecular weight of 320.14 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 10313912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).