ethyl 6-[[4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]hexanoate

C25H26FNO3 — CID 18987147

IUPACethyl 6-[[4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cc(-c2cccc(F)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C25H26FNO3/c1-2-29-25(28)14-7-4-8-15-30-24-18-21(20-12-9-13-22(26)16-20)17-23(27-24)19-10-5-3-6-11-19/h3,5-6,9-13,16-18H,2,4,7-8,14-15H2,1H3
InChIKeyDQNHUOVSSBLANA-UHFFFAOYSA-N
MW407.49 g/mol
LogP6.06
Rot. Bonds10

About ethyl 6-[[4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]hexanoate

ethyl 6-[[4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]hexanoate (PubChem CID 18987147) has the molecular formula C25H26FNO3 and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 6-[[4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]hexanoate
PubChem CID18987147
Molecular FormulaC25H26FNO3
Molecular Weight407.49 g/mol
Exact Mass407.19
IUPAC Nameethyl 6-[[4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cc(-c2cccc(F)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C25H26FNO3/c1-2-29-25(28)14-7-4-8-15-30-24-18-21(20-12-9-13-22(26)16-20)17-23(27-24)19-10-5-3-6-11-19/h3,5-6,9-13,16-18H,2,4,7-8,14-15H2,1H3
InChIKeyDQNHUOVSSBLANA-UHFFFAOYSA-N
XLogP6.06
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 56.06
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 ethyl 6-[[4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]hexanoate?
The IUPAC name of ethyl 6-[[4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]hexanoate (CID 18987147) is ethyl 6-[[4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]hexanoate.
What is the SMILES notation for ethyl 6-[[4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]hexanoate?
The canonical SMILES for ethyl 6-[[4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]hexanoate is CCOC(=O)CCCCCOc1cc(-c2cccc(F)c2)cc(-c2ccccc2)n1.
What is the InChIKey of ethyl 6-[[4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]hexanoate?
The InChIKey is DQNHUOVSSBLANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3/c1-2-29-25(28)14-7-4-8-15-30-24-18-21(20-12-9-13-22(26)16-20)17-23(27-24)19-10-5-3-6-11-19/h3,5-6,9-13,16-18H,2,4,7-8,14-15H2,1H3.
What are the key properties of ethyl 6-[[4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]hexanoate?
ethyl 6-[[4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]hexanoate has a molecular weight of 407.49 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]hexanoate is sourced from PubChem (CID 18987147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).