3-fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol

C52H72F2N2O2 — CID 70277016

IUPAC3-fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol
SMILESCCCCCC1CCC(c2ccc(-c3ncc(O)cc3F)cc2)CC1.CCCCCCCCOc1cnc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c(F)c1
InChIInChI=1S/C30H44FNO.C22H28FNO/c1-3-5-7-8-9-11-21-33-28-22-29(31)30(32-23-28)27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-10-6-4-2;1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22-21(23)14-20(25)15-24-22/h17-20,22-25H,3-16,21H2,1-2H3;10-17,25H,2-9H2,1H3
InChIKeyCXSCFVMJLPNYRN-UHFFFAOYSA-N
MW795.16 g/mol
LogP15.93
Rot. Bonds20

About 3-fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol

3-fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol (PubChem CID 70277016) has the molecular formula C52H72F2N2O2 and a molecular weight of 795.16 g/mol. Its IUPAC name is 3-fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol.

Molecular Properties

Compound Name3-fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol
PubChem CID70277016
Molecular FormulaC52H72F2N2O2
Molecular Weight795.16 g/mol
Exact Mass794.56
IUPAC Name3-fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol
SMILESCCCCCC1CCC(c2ccc(-c3ncc(O)cc3F)cc2)CC1.CCCCCCCCOc1cnc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c(F)c1
InChIInChI=1S/C30H44FNO.C22H28FNO/c1-3-5-7-8-9-11-21-33-28-22-29(31)30(32-23-28)27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-10-6-4-2;1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22-21(23)14-20(25)15-24-22/h17-20,22-25H,3-16,21H2,1-2H3;10-17,25H,2-9H2,1H3
InChIKeyCXSCFVMJLPNYRN-UHFFFAOYSA-N
XLogP15.93
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.16
LogP ≤ 515.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol?
The IUPAC name of 3-fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol (CID 70277016) is 3-fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol.
What is the SMILES notation for 3-fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol?
The canonical SMILES for 3-fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol is CCCCCC1CCC(c2ccc(-c3ncc(O)cc3F)cc2)CC1.CCCCCCCCOc1cnc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c(F)c1.
What is the InChIKey of 3-fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol?
The InChIKey is CXSCFVMJLPNYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44FNO.C22H28FNO/c1-3-5-7-8-9-11-21-33-28-22-29(31)30(32-23-28)27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-10-6-4-2;1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22-21(23)14-20(25)15-24-22/h17-20,22-25H,3-16,21H2,1-2H3;10-17,25H,2-9H2,1H3.
What are the key properties of 3-fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol?
3-fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol has a molecular weight of 795.16 g/mol, XLogP of 15.93, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol is sourced from PubChem (CID 70277016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).