5-(4-butyl-2,3-difluorophenyl)-2-[2-(2,3-difluoro-4-propylphenyl)ethynyl]pyridine

C26H23F4N — CID 58141040

IUPAC5-(4-butyl-2,3-difluorophenyl)-2-[2-(2,3-difluoro-4-propylphenyl)ethynyl]pyridine
SMILESCCCCc1ccc(-c2ccc(C#Cc3ccc(CCC)c(F)c3F)nc2)c(F)c1F
InChIInChI=1S/C26H23F4N/c1-3-5-7-18-12-15-22(26(30)25(18)29)20-11-14-21(31-16-20)13-10-19-9-8-17(6-4-2)23(27)24(19)28/h8-9,11-12,14-16H,3-7H2,1-2H3
InChIKeyQASVOWJZKTVROU-UHFFFAOYSA-N
MW425.47 g/mol
LogP7.00
Rot. Bonds6

About 5-(4-butyl-2,3-difluorophenyl)-2-[2-(2,3-difluoro-4-propylphenyl)ethynyl]pyridine

5-(4-butyl-2,3-difluorophenyl)-2-[2-(2,3-difluoro-4-propylphenyl)ethynyl]pyridine (PubChem CID 58141040) has the molecular formula C26H23F4N and a molecular weight of 425.47 g/mol. Its IUPAC name is 5-(4-butyl-2,3-difluorophenyl)-2-[2-(2,3-difluoro-4-propylphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name5-(4-butyl-2,3-difluorophenyl)-2-[2-(2,3-difluoro-4-propylphenyl)ethynyl]pyridine
PubChem CID58141040
Molecular FormulaC26H23F4N
Molecular Weight425.47 g/mol
Exact Mass425.18
IUPAC Name5-(4-butyl-2,3-difluorophenyl)-2-[2-(2,3-difluoro-4-propylphenyl)ethynyl]pyridine
SMILESCCCCc1ccc(-c2ccc(C#Cc3ccc(CCC)c(F)c3F)nc2)c(F)c1F
InChIInChI=1S/C26H23F4N/c1-3-5-7-18-12-15-22(26(30)25(18)29)20-11-14-21(31-16-20)13-10-19-9-8-17(6-4-2)23(27)24(19)28/h8-9,11-12,14-16H,3-7H2,1-2H3
InChIKeyQASVOWJZKTVROU-UHFFFAOYSA-N
XLogP7.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine
CID 19103459
1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 67865387
2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene
CID 139854018
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-pentylbenzene
CID 146536354
2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene
CID 19013841
5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one
CID 122561917
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine
CID 19359112
2,3-difluoro-1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethynyl]benzene
CID 67864568
2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene
CID 67865358
1-[4-(2,3-difluoro-4-propylphenyl)phenyl]ethanone
CID 142331657
1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436412

Frequently Asked Questions

What is the IUPAC name of 5-(4-butyl-2,3-difluorophenyl)-2-[2-(2,3-difluoro-4-propylphenyl)ethynyl]pyridine?
The IUPAC name of 5-(4-butyl-2,3-difluorophenyl)-2-[2-(2,3-difluoro-4-propylphenyl)ethynyl]pyridine (CID 58141040) is 5-(4-butyl-2,3-difluorophenyl)-2-[2-(2,3-difluoro-4-propylphenyl)ethynyl]pyridine.
What is the SMILES notation for 5-(4-butyl-2,3-difluorophenyl)-2-[2-(2,3-difluoro-4-propylphenyl)ethynyl]pyridine?
The canonical SMILES for 5-(4-butyl-2,3-difluorophenyl)-2-[2-(2,3-difluoro-4-propylphenyl)ethynyl]pyridine is CCCCc1ccc(-c2ccc(C#Cc3ccc(CCC)c(F)c3F)nc2)c(F)c1F.
What is the InChIKey of 5-(4-butyl-2,3-difluorophenyl)-2-[2-(2,3-difluoro-4-propylphenyl)ethynyl]pyridine?
The InChIKey is QASVOWJZKTVROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N/c1-3-5-7-18-12-15-22(26(30)25(18)29)20-11-14-21(31-16-20)13-10-19-9-8-17(6-4-2)23(27)24(19)28/h8-9,11-12,14-16H,3-7H2,1-2H3.
What are the key properties of 5-(4-butyl-2,3-difluorophenyl)-2-[2-(2,3-difluoro-4-propylphenyl)ethynyl]pyridine?
5-(4-butyl-2,3-difluorophenyl)-2-[2-(2,3-difluoro-4-propylphenyl)ethynyl]pyridine has a molecular weight of 425.47 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butyl-2,3-difluorophenyl)-2-[2-(2,3-difluoro-4-propylphenyl)ethynyl]pyridine is sourced from PubChem (CID 58141040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).