[4-fluoro-1-[4-(5-heptyl-2-pyridinyl)phenyl]pentan-2-yl] 4-butyl-2-fluoro-3-[4-(5-heptyl-2-pyridinyl)phenyl]benzoate

C52H64F2N2O2 — CID 158214628

IUPAC[4-fluoro-1-[4-(5-heptyl-2-pyridinyl)phenyl]pentan-2-yl] 4-butyl-2-fluoro-3-[4-(5-heptyl-2-pyridinyl)phenyl]benzoate
SMILESCCCCCCCc1ccc(-c2ccc(CC(CC(C)F)OC(=O)c3ccc(CCCC)c(-c4ccc(-c5ccc(CCCCCCC)cn5)cc4)c3F)cc2)nc1
InChIInChI=1S/C52H64F2N2O2/c1-5-8-11-13-15-17-40-22-32-48(55-36-40)42-24-20-39(21-25-42)35-46(34-38(4)53)58-52(57)47-31-30-44(19-10-7-3)50(51(47)54)45-28-26-43(27-29-45)49-33-23-41(37-56-49)18-16-14-12-9-6-2/h20-33,36-38,46H,5-19,34-35H2,1-4H3
InChIKeyGCMMRPFKADUWPZ-UHFFFAOYSA-N
MW787.09 g/mol
LogP14.50
Rot. Bonds24

About [4-fluoro-1-[4-(5-heptyl-2-pyridinyl)phenyl]pentan-2-yl] 4-butyl-2-fluoro-3-[4-(5-heptyl-2-pyridinyl)phenyl]benzoate

[4-fluoro-1-[4-(5-heptyl-2-pyridinyl)phenyl]pentan-2-yl] 4-butyl-2-fluoro-3-[4-(5-heptyl-2-pyridinyl)phenyl]benzoate (PubChem CID 158214628) has the molecular formula C52H64F2N2O2 and a molecular weight of 787.09 g/mol. Its IUPAC name is [4-fluoro-1-[4-(5-heptyl-2-pyridinyl)phenyl]pentan-2-yl] 4-butyl-2-fluoro-3-[4-(5-heptyl-2-pyridinyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-fluoro-1-[4-(5-heptyl-2-pyridinyl)phenyl]pentan-2-yl] 4-butyl-2-fluoro-3-[4-(5-heptyl-2-pyridinyl)phenyl]benzoate
PubChem CID158214628
Molecular FormulaC52H64F2N2O2
Molecular Weight787.09 g/mol
Exact Mass786.49
IUPAC Name[4-fluoro-1-[4-(5-heptyl-2-pyridinyl)phenyl]pentan-2-yl] 4-butyl-2-fluoro-3-[4-(5-heptyl-2-pyridinyl)phenyl]benzoate
SMILESCCCCCCCc1ccc(-c2ccc(CC(CC(C)F)OC(=O)c3ccc(CCCC)c(-c4ccc(-c5ccc(CCCCCCC)cn5)cc4)c3F)cc2)nc1
InChIInChI=1S/C52H64F2N2O2/c1-5-8-11-13-15-17-40-22-32-48(55-36-40)42-24-20-39(21-25-42)35-46(34-38(4)53)58-52(57)47-31-30-44(19-10-7-3)50(51(47)54)45-28-26-43(27-29-45)49-33-23-41(37-56-49)18-16-14-12-9-6-2/h20-33,36-38,46H,5-19,34-35H2,1-4H3
InChIKeyGCMMRPFKADUWPZ-UHFFFAOYSA-N
XLogP14.50
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.09
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-fluoro-1-[4-(5-heptyl-2-pyridinyl)phenyl]pentan-2-yl] 4-butyl-2-fluoro-3-[4-(5-heptyl-2-pyridinyl)phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-1-[4-(5-heptyl-2-pyridinyl)phenyl]pentan-2-yl] 4-butyl-2-fluoro-3-[4-(5-heptyl-2-pyridinyl)phenyl]benzoate?
The IUPAC name of [4-fluoro-1-[4-(5-heptyl-2-pyridinyl)phenyl]pentan-2-yl] 4-butyl-2-fluoro-3-[4-(5-heptyl-2-pyridinyl)phenyl]benzoate (CID 158214628) is [4-fluoro-1-[4-(5-heptyl-2-pyridinyl)phenyl]pentan-2-yl] 4-butyl-2-fluoro-3-[4-(5-heptyl-2-pyridinyl)phenyl]benzoate.
What is the SMILES notation for [4-fluoro-1-[4-(5-heptyl-2-pyridinyl)phenyl]pentan-2-yl] 4-butyl-2-fluoro-3-[4-(5-heptyl-2-pyridinyl)phenyl]benzoate?
The canonical SMILES for [4-fluoro-1-[4-(5-heptyl-2-pyridinyl)phenyl]pentan-2-yl] 4-butyl-2-fluoro-3-[4-(5-heptyl-2-pyridinyl)phenyl]benzoate is CCCCCCCc1ccc(-c2ccc(CC(CC(C)F)OC(=O)c3ccc(CCCC)c(-c4ccc(-c5ccc(CCCCCCC)cn5)cc4)c3F)cc2)nc1.
What is the InChIKey of [4-fluoro-1-[4-(5-heptyl-2-pyridinyl)phenyl]pentan-2-yl] 4-butyl-2-fluoro-3-[4-(5-heptyl-2-pyridinyl)phenyl]benzoate?
The InChIKey is GCMMRPFKADUWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64F2N2O2/c1-5-8-11-13-15-17-40-22-32-48(55-36-40)42-24-20-39(21-25-42)35-46(34-38(4)53)58-52(57)47-31-30-44(19-10-7-3)50(51(47)54)45-28-26-43(27-29-45)49-33-23-41(37-56-49)18-16-14-12-9-6-2/h20-33,36-38,46H,5-19,34-35H2,1-4H3.
What are the key properties of [4-fluoro-1-[4-(5-heptyl-2-pyridinyl)phenyl]pentan-2-yl] 4-butyl-2-fluoro-3-[4-(5-heptyl-2-pyridinyl)phenyl]benzoate?
[4-fluoro-1-[4-(5-heptyl-2-pyridinyl)phenyl]pentan-2-yl] 4-butyl-2-fluoro-3-[4-(5-heptyl-2-pyridinyl)phenyl]benzoate has a molecular weight of 787.09 g/mol, XLogP of 14.50, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-[4-(5-heptyl-2-pyridinyl)phenyl]pentan-2-yl] 4-butyl-2-fluoro-3-[4-(5-heptyl-2-pyridinyl)phenyl]benzoate is sourced from PubChem (CID 158214628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).