2-(4-butyl-2-chloro-3-fluorophenyl)-5-(4-heptylcyclohexen-1-yl)pyridine

C28H37ClFN — CID 59257135

IUPAC2-(4-butyl-2-chloro-3-fluorophenyl)-5-(4-heptylcyclohexen-1-yl)pyridine
SMILESCCCCCCCC1CC=C(c2ccc(-c3ccc(CCCC)c(F)c3Cl)nc2)CC1
InChIInChI=1S/C28H37ClFN/c1-3-5-7-8-9-10-21-12-14-22(15-13-21)24-17-19-26(31-20-24)25-18-16-23(11-6-4-2)28(30)27(25)29/h14,16-21H,3-13,15H2,1-2H3
InChIKeyXTVOZWZWIDAAJK-UHFFFAOYSA-N
MW442.06 g/mol
LogP9.43
Rot. Bonds11

About 2-(4-butyl-2-chloro-3-fluorophenyl)-5-(4-heptylcyclohexen-1-yl)pyridine

2-(4-butyl-2-chloro-3-fluorophenyl)-5-(4-heptylcyclohexen-1-yl)pyridine (PubChem CID 59257135) has the molecular formula C28H37ClFN and a molecular weight of 442.06 g/mol. Its IUPAC name is 2-(4-butyl-2-chloro-3-fluorophenyl)-5-(4-heptylcyclohexen-1-yl)pyridine.

Molecular Properties

Compound Name2-(4-butyl-2-chloro-3-fluorophenyl)-5-(4-heptylcyclohexen-1-yl)pyridine
PubChem CID59257135
Molecular FormulaC28H37ClFN
Molecular Weight442.06 g/mol
Exact Mass441.26
IUPAC Name2-(4-butyl-2-chloro-3-fluorophenyl)-5-(4-heptylcyclohexen-1-yl)pyridine
SMILESCCCCCCCC1CC=C(c2ccc(-c3ccc(CCCC)c(F)c3Cl)nc2)CC1
InChIInChI=1S/C28H37ClFN/c1-3-5-7-8-9-10-21-12-14-22(15-13-21)24-17-19-26(31-20-24)25-18-16-23(11-6-4-2)28(30)27(25)29/h14,16-21H,3-13,15H2,1-2H3
InChIKeyXTVOZWZWIDAAJK-UHFFFAOYSA-N
XLogP9.43
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.06
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(4-butyl-2-chloro-3-fluorophenyl)-5-(4-heptylcyclohexen-1-yl)pyridine?
The IUPAC name of 2-(4-butyl-2-chloro-3-fluorophenyl)-5-(4-heptylcyclohexen-1-yl)pyridine (CID 59257135) is 2-(4-butyl-2-chloro-3-fluorophenyl)-5-(4-heptylcyclohexen-1-yl)pyridine.
What is the SMILES notation for 2-(4-butyl-2-chloro-3-fluorophenyl)-5-(4-heptylcyclohexen-1-yl)pyridine?
The canonical SMILES for 2-(4-butyl-2-chloro-3-fluorophenyl)-5-(4-heptylcyclohexen-1-yl)pyridine is CCCCCCCC1CC=C(c2ccc(-c3ccc(CCCC)c(F)c3Cl)nc2)CC1.
What is the InChIKey of 2-(4-butyl-2-chloro-3-fluorophenyl)-5-(4-heptylcyclohexen-1-yl)pyridine?
The InChIKey is XTVOZWZWIDAAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClFN/c1-3-5-7-8-9-10-21-12-14-22(15-13-21)24-17-19-26(31-20-24)25-18-16-23(11-6-4-2)28(30)27(25)29/h14,16-21H,3-13,15H2,1-2H3.
What are the key properties of 2-(4-butyl-2-chloro-3-fluorophenyl)-5-(4-heptylcyclohexen-1-yl)pyridine?
2-(4-butyl-2-chloro-3-fluorophenyl)-5-(4-heptylcyclohexen-1-yl)pyridine has a molecular weight of 442.06 g/mol, XLogP of 9.43, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-2-chloro-3-fluorophenyl)-5-(4-heptylcyclohexen-1-yl)pyridine is sourced from PubChem (CID 59257135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).