5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine

C35H21F10NO2 — CID 58383613

IUPAC5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine
SMILESC=CCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C35H21F10NO2/c1-2-3-4-19-5-11-31(46-18-19)21-6-9-25(26(36)14-21)22-15-29(39)33(30(40)16-22)34(41,42)47-23-8-10-24(27(37)17-23)20-7-12-32(28(38)13-20)48-35(43,44)45/h2,5-18H,1,3-4H2
InChIKeyZQTGLWQJYYUSII-UHFFFAOYSA-N
MW677.54 g/mol
LogP10.92
Rot. Bonds10

About 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine

5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine (PubChem CID 58383613) has the molecular formula C35H21F10NO2 and a molecular weight of 677.54 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine
PubChem CID58383613
Molecular FormulaC35H21F10NO2
Molecular Weight677.54 g/mol
Exact Mass677.14
IUPAC Name5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine
SMILESC=CCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C35H21F10NO2/c1-2-3-4-19-5-11-31(46-18-19)21-6-9-25(26(36)14-21)22-15-29(39)33(30(40)16-22)34(41,42)47-23-8-10-24(27(37)17-23)20-7-12-32(28(38)13-20)48-35(43,44)45/h2,5-18H,1,3-4H2
InChIKeyZQTGLWQJYYUSII-UHFFFAOYSA-N
XLogP10.92
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.54
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine?
The IUPAC name of 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine (CID 58383613) is 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine.
What is the SMILES notation for 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine?
The canonical SMILES for 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine is C=CCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine?
The InChIKey is ZQTGLWQJYYUSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21F10NO2/c1-2-3-4-19-5-11-31(46-18-19)21-6-9-25(26(36)14-21)22-15-29(39)33(30(40)16-22)34(41,42)47-23-8-10-24(27(37)17-23)20-7-12-32(28(38)13-20)48-35(43,44)45/h2,5-18H,1,3-4H2.
What are the key properties of 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine?
5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine has a molecular weight of 677.54 g/mol, XLogP of 10.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine is sourced from PubChem (CID 58383613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).