5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]pyridine

C34H24F5NO — CID 58383781

IUPAC5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]pyridine
SMILESC=CCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)cc3)cc2)nc1
InChIInChI=1S/C34H24F5NO/c1-2-3-4-22-5-18-33(40-21-22)24-6-12-27(13-7-24)34(38,39)41-28-14-8-23(9-15-28)25-10-16-29(31(36)19-25)26-11-17-30(35)32(37)20-26/h2,5-21H,1,3-4H2
InChIKeySWWLKQGNIUMMQV-UHFFFAOYSA-N
MW557.56 g/mol
LogP9.75
Rot. Bonds9

About 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]pyridine

5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]pyridine (PubChem CID 58383781) has the molecular formula C34H24F5NO and a molecular weight of 557.56 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]pyridine.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]pyridine
PubChem CID58383781
Molecular FormulaC34H24F5NO
Molecular Weight557.56 g/mol
Exact Mass557.18
IUPAC Name5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]pyridine
SMILESC=CCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)cc3)cc2)nc1
InChIInChI=1S/C34H24F5NO/c1-2-3-4-22-5-18-33(40-21-22)24-6-12-27(13-7-24)34(38,39)41-28-14-8-23(9-15-28)25-10-16-29(31(36)19-25)26-11-17-30(35)32(37)20-26/h2,5-21H,1,3-4H2
InChIKeySWWLKQGNIUMMQV-UHFFFAOYSA-N
XLogP9.75
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.56
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]pyridine?
The IUPAC name of 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]pyridine (CID 58383781) is 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]pyridine.
What is the SMILES notation for 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]pyridine?
The canonical SMILES for 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]pyridine is C=CCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)cc3)cc2)nc1.
What is the InChIKey of 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]pyridine?
The InChIKey is SWWLKQGNIUMMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F5NO/c1-2-3-4-22-5-18-33(40-21-22)24-6-12-27(13-7-24)34(38,39)41-28-14-8-23(9-15-28)25-10-16-29(31(36)19-25)26-11-17-30(35)32(37)20-26/h2,5-21H,1,3-4H2.
What are the key properties of 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]pyridine?
5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]pyridine has a molecular weight of 557.56 g/mol, XLogP of 9.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]pyridine is sourced from PubChem (CID 58383781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).