3-dodecoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine

C34H52FNO — CID 19046948

IUPAC3-dodecoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)nc1F
InChIInChI=1S/C34H52FNO/c1-3-5-7-8-9-10-11-12-13-15-27-37-33-26-25-32(36-34(33)35)31-23-21-30(22-24-31)29-19-17-28(18-20-29)16-14-6-4-2/h21-26,28-29H,3-20,27H2,1-2H3
InChIKeyXYCHVOLIZKCIFF-UHFFFAOYSA-N
MW509.79 g/mol
LogP11.04
Rot. Bonds18

About 3-dodecoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine

3-dodecoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine (PubChem CID 19046948) has the molecular formula C34H52FNO and a molecular weight of 509.79 g/mol. Its IUPAC name is 3-dodecoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine.

Molecular Properties

Compound Name3-dodecoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine
PubChem CID19046948
Molecular FormulaC34H52FNO
Molecular Weight509.79 g/mol
Exact Mass509.40
IUPAC Name3-dodecoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)nc1F
InChIInChI=1S/C34H52FNO/c1-3-5-7-8-9-10-11-12-13-15-27-37-33-26-25-32(36-34(33)35)31-23-21-30(22-24-31)29-19-17-28(18-20-29)16-14-6-4-2/h21-26,28-29H,3-20,27H2,1-2H3
InChIKeyXYCHVOLIZKCIFF-UHFFFAOYSA-N
XLogP11.04
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.79
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-dodecoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine?
The IUPAC name of 3-dodecoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine (CID 19046948) is 3-dodecoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine.
What is the SMILES notation for 3-dodecoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine?
The canonical SMILES for 3-dodecoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine is CCCCCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)nc1F.
What is the InChIKey of 3-dodecoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine?
The InChIKey is XYCHVOLIZKCIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52FNO/c1-3-5-7-8-9-10-11-12-13-15-27-37-33-26-25-32(36-34(33)35)31-23-21-30(22-24-31)29-19-17-28(18-20-29)16-14-6-4-2/h21-26,28-29H,3-20,27H2,1-2H3.
What are the key properties of 3-dodecoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine?
3-dodecoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine has a molecular weight of 509.79 g/mol, XLogP of 11.04, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecoxy-2-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridine is sourced from PubChem (CID 19046948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).