[4-[5-(4-decylphenyl)-2-pyridinyl]-2-fluorophenyl] 2,6-dimethylheptanoate

C36H48FNO2 — CID 19700136

IUPAC[4-[5-(4-decylphenyl)-2-pyridinyl]-2-fluorophenyl] 2,6-dimethylheptanoate
SMILESCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(OC(=O)C(C)CCCC(C)C)c(F)c3)nc2)cc1
InChIInChI=1S/C36H48FNO2/c1-5-6-7-8-9-10-11-12-16-29-17-19-30(20-18-29)32-21-23-34(38-26-32)31-22-24-35(33(37)25-31)40-36(39)28(4)15-13-14-27(2)3/h17-28H,5-16H2,1-4H3
InChIKeyQSHCETCCPQNETJ-UHFFFAOYSA-N
MW545.78 g/mol
LogP10.61
Rot. Bonds17

About [4-[5-(4-decylphenyl)-2-pyridinyl]-2-fluorophenyl] 2,6-dimethylheptanoate

[4-[5-(4-decylphenyl)-2-pyridinyl]-2-fluorophenyl] 2,6-dimethylheptanoate (PubChem CID 19700136) has the molecular formula C36H48FNO2 and a molecular weight of 545.78 g/mol. Its IUPAC name is [4-[5-(4-decylphenyl)-2-pyridinyl]-2-fluorophenyl] 2,6-dimethylheptanoate.

Molecular Properties

Compound Name[4-[5-(4-decylphenyl)-2-pyridinyl]-2-fluorophenyl] 2,6-dimethylheptanoate
PubChem CID19700136
Molecular FormulaC36H48FNO2
Molecular Weight545.78 g/mol
Exact Mass545.37
IUPAC Name[4-[5-(4-decylphenyl)-2-pyridinyl]-2-fluorophenyl] 2,6-dimethylheptanoate
SMILESCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(OC(=O)C(C)CCCC(C)C)c(F)c3)nc2)cc1
InChIInChI=1S/C36H48FNO2/c1-5-6-7-8-9-10-11-12-16-29-17-19-30(20-18-29)32-21-23-34(38-26-32)31-22-24-35(33(37)25-31)40-36(39)28(4)15-13-14-27(2)3/h17-28H,5-16H2,1-4H3
InChIKeyQSHCETCCPQNETJ-UHFFFAOYSA-N
XLogP10.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.78
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [4-[5-(4-decylphenyl)-2-pyridinyl]-2-fluorophenyl] 2,6-dimethylheptanoate?
The IUPAC name of [4-[5-(4-decylphenyl)-2-pyridinyl]-2-fluorophenyl] 2,6-dimethylheptanoate (CID 19700136) is [4-[5-(4-decylphenyl)-2-pyridinyl]-2-fluorophenyl] 2,6-dimethylheptanoate.
What is the SMILES notation for [4-[5-(4-decylphenyl)-2-pyridinyl]-2-fluorophenyl] 2,6-dimethylheptanoate?
The canonical SMILES for [4-[5-(4-decylphenyl)-2-pyridinyl]-2-fluorophenyl] 2,6-dimethylheptanoate is CCCCCCCCCCc1ccc(-c2ccc(-c3ccc(OC(=O)C(C)CCCC(C)C)c(F)c3)nc2)cc1.
What is the InChIKey of [4-[5-(4-decylphenyl)-2-pyridinyl]-2-fluorophenyl] 2,6-dimethylheptanoate?
The InChIKey is QSHCETCCPQNETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48FNO2/c1-5-6-7-8-9-10-11-12-16-29-17-19-30(20-18-29)32-21-23-34(38-26-32)31-22-24-35(33(37)25-31)40-36(39)28(4)15-13-14-27(2)3/h17-28H,5-16H2,1-4H3.
What are the key properties of [4-[5-(4-decylphenyl)-2-pyridinyl]-2-fluorophenyl] 2,6-dimethylheptanoate?
[4-[5-(4-decylphenyl)-2-pyridinyl]-2-fluorophenyl] 2,6-dimethylheptanoate has a molecular weight of 545.78 g/mol, XLogP of 10.61, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-decylphenyl)-2-pyridinyl]-2-fluorophenyl] 2,6-dimethylheptanoate is sourced from PubChem (CID 19700136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).