2-[2,3-difluoro-4-(2-fluoroheptoxy)phenyl]-5-(4-heptylphenyl)pyridine

C31H38F3NO — CID 19745636

IUPAC2-[2,3-difluoro-4-(2-fluoroheptoxy)phenyl]-5-(4-heptylphenyl)pyridine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(OCC(F)CCCCC)c(F)c3F)nc2)cc1
InChIInChI=1S/C31H38F3NO/c1-3-5-7-8-10-11-23-13-15-24(16-14-23)25-17-19-28(35-21-25)27-18-20-29(31(34)30(27)33)36-22-26(32)12-9-6-4-2/h13-21,26H,3-12,22H2,1-2H3
InChIKeyZCRJLUNXXZEIJE-UHFFFAOYSA-N
MW497.65 g/mol
LogP9.50
Rot. Bonds15

About 2-[2,3-difluoro-4-(2-fluoroheptoxy)phenyl]-5-(4-heptylphenyl)pyridine

2-[2,3-difluoro-4-(2-fluoroheptoxy)phenyl]-5-(4-heptylphenyl)pyridine (PubChem CID 19745636) has the molecular formula C31H38F3NO and a molecular weight of 497.65 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(2-fluoroheptoxy)phenyl]-5-(4-heptylphenyl)pyridine.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(2-fluoroheptoxy)phenyl]-5-(4-heptylphenyl)pyridine
PubChem CID19745636
Molecular FormulaC31H38F3NO
Molecular Weight497.65 g/mol
Exact Mass497.29
IUPAC Name2-[2,3-difluoro-4-(2-fluoroheptoxy)phenyl]-5-(4-heptylphenyl)pyridine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(OCC(F)CCCCC)c(F)c3F)nc2)cc1
InChIInChI=1S/C31H38F3NO/c1-3-5-7-8-10-11-23-13-15-24(16-14-23)25-17-19-28(35-21-25)27-18-20-29(31(34)30(27)33)36-22-26(32)12-9-6-4-2/h13-21,26H,3-12,22H2,1-2H3
InChIKeyZCRJLUNXXZEIJE-UHFFFAOYSA-N
XLogP9.50
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 59.50
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

2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine
CID 18397192
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295
5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084
5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine
CID 54330983
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198
2-(4-decylphenyl)-5-(2-fluorooctoxy)pyridine
CID 139772067
2-(4-decylphenyl)-5-(2-fluoroheptoxy)pyridine
CID 139772002
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(2-fluoroheptoxy)phenyl]-5-(4-heptylphenyl)pyridine?
The IUPAC name of 2-[2,3-difluoro-4-(2-fluoroheptoxy)phenyl]-5-(4-heptylphenyl)pyridine (CID 19745636) is 2-[2,3-difluoro-4-(2-fluoroheptoxy)phenyl]-5-(4-heptylphenyl)pyridine.
What is the SMILES notation for 2-[2,3-difluoro-4-(2-fluoroheptoxy)phenyl]-5-(4-heptylphenyl)pyridine?
The canonical SMILES for 2-[2,3-difluoro-4-(2-fluoroheptoxy)phenyl]-5-(4-heptylphenyl)pyridine is CCCCCCCc1ccc(-c2ccc(-c3ccc(OCC(F)CCCCC)c(F)c3F)nc2)cc1.
What is the InChIKey of 2-[2,3-difluoro-4-(2-fluoroheptoxy)phenyl]-5-(4-heptylphenyl)pyridine?
The InChIKey is ZCRJLUNXXZEIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3NO/c1-3-5-7-8-10-11-23-13-15-24(16-14-23)25-17-19-28(35-21-25)27-18-20-29(31(34)30(27)33)36-22-26(32)12-9-6-4-2/h13-21,26H,3-12,22H2,1-2H3.
What are the key properties of 2-[2,3-difluoro-4-(2-fluoroheptoxy)phenyl]-5-(4-heptylphenyl)pyridine?
2-[2,3-difluoro-4-(2-fluoroheptoxy)phenyl]-5-(4-heptylphenyl)pyridine has a molecular weight of 497.65 g/mol, XLogP of 9.50, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(2-fluoroheptoxy)phenyl]-5-(4-heptylphenyl)pyridine is sourced from PubChem (CID 19745636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).