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

C34H20F9NO — CID 58383336

IUPAC5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]pyridine
SMILESC=CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C34H20F9NO/c1-2-3-4-18-5-10-31(44-17-18)21-14-27(37)32(28(38)15-21)34(42,43)45-22-7-9-23(26(36)16-22)19-6-8-24(25(35)11-19)20-12-29(39)33(41)30(40)13-20/h2,5-17H,1,3-4H2
InChIKeyCARLEGIIVHEFKL-UHFFFAOYSA-N
MW629.52 g/mol
LogP10.30
Rot. Bonds9

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

5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]pyridine (PubChem CID 58383336) has the molecular formula C34H20F9NO and a molecular weight of 629.52 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]pyridine.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]pyridine
PubChem CID58383336
Molecular FormulaC34H20F9NO
Molecular Weight629.52 g/mol
Exact Mass629.14
IUPAC Name5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]pyridine
SMILESC=CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C34H20F9NO/c1-2-3-4-18-5-10-31(44-17-18)21-14-27(37)32(28(38)15-21)34(42,43)45-22-7-9-23(26(36)16-22)19-6-8-24(25(35)11-19)20-12-29(39)33(41)30(40)13-20/h2,5-17H,1,3-4H2
InChIKeyCARLEGIIVHEFKL-UHFFFAOYSA-N
XLogP10.30
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.52
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]pyridine?
The IUPAC name of 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]pyridine (CID 58383336) is 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]pyridine.
What is the SMILES notation for 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]pyridine?
The canonical SMILES for 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]pyridine is C=CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(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-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]pyridine?
The InChIKey is CARLEGIIVHEFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20F9NO/c1-2-3-4-18-5-10-31(44-17-18)21-14-27(37)32(28(38)15-21)34(42,43)45-22-7-9-23(26(36)16-22)19-6-8-24(25(35)11-19)20-12-29(39)33(41)30(40)13-20/h2,5-17H,1,3-4H2.
What are the key properties of 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]pyridine?
5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]pyridine has a molecular weight of 629.52 g/mol, XLogP of 10.30, 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-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]pyridine is sourced from PubChem (CID 58383336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).