5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine

C30H41F2NO — CID 67968718

IUPAC5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3F)cn2)CC1
InChIInChI=1S/C30H41F2NO/c1-3-5-6-8-21-9-11-22(12-10-21)28-18-14-23(19-33-28)26-16-17-27(30(32)29(26)31)24-13-15-25(7-4-2)34-20-24/h14,16-19,21-22,24-25H,3-13,15,20H2,1-2H3
InChIKeyCLUBHHUPMSNUSL-UHFFFAOYSA-N
MW469.66 g/mol
LogP8.94
Rot. Bonds9

About 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine

5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine (PubChem CID 67968718) has the molecular formula C30H41F2NO and a molecular weight of 469.66 g/mol. Its IUPAC name is 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine.

Molecular Properties

Compound Name5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine
PubChem CID67968718
Molecular FormulaC30H41F2NO
Molecular Weight469.66 g/mol
Exact Mass469.32
IUPAC Name5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3F)cn2)CC1
InChIInChI=1S/C30H41F2NO/c1-3-5-6-8-21-9-11-22(12-10-21)28-18-14-23(19-33-28)26-16-17-27(30(32)29(26)31)24-13-15-25(7-4-2)34-20-24/h14,16-19,21-22,24-25H,3-13,15,20H2,1-2H3
InChIKeyCLUBHHUPMSNUSL-UHFFFAOYSA-N
XLogP8.94
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.66
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733937
5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane
CID 126765439
5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734005
5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane
CID 67733964
5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734006
5-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733920
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane
CID 126765381
2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-5-(6-propyloxan-3-yl)pyridine
CID 67968653
5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane
CID 126765450
5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764628
5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535782
5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 118603335

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine?
The IUPAC name of 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine (CID 67968718) is 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine.
What is the SMILES notation for 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine?
The canonical SMILES for 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine is CCCCCC1CCC(c2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3F)cn2)CC1.
What is the InChIKey of 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine?
The InChIKey is CLUBHHUPMSNUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2NO/c1-3-5-6-8-21-9-11-22(12-10-21)28-18-14-23(19-33-28)26-16-17-27(30(32)29(26)31)24-13-15-25(7-4-2)34-20-24/h14,16-19,21-22,24-25H,3-13,15,20H2,1-2H3.
What are the key properties of 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine?
5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine has a molecular weight of 469.66 g/mol, XLogP of 8.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine is sourced from PubChem (CID 67968718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).