2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-propylpyridine

C28H20F7NO2 — CID 134222372

IUPAC2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-propylpyridine
SMILESCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(OCF)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C28H20F7NO2/c1-2-3-16-4-9-26(36-14-16)17-5-8-21(23(31)10-17)28(34,35)38-19-6-7-20(22(30)13-19)18-11-24(32)27(37-15-29)25(33)12-18/h4-14H,2-3,15H2,1H3
InChIKeyMJGNQGSCDMWMQC-UHFFFAOYSA-N
MW535.46 g/mol
LogP8.36
Rot. Bonds9

About 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-propylpyridine

2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-propylpyridine (PubChem CID 134222372) has the molecular formula C28H20F7NO2 and a molecular weight of 535.46 g/mol. Its IUPAC name is 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-propylpyridine.

Molecular Properties

Compound Name2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-propylpyridine
PubChem CID134222372
Molecular FormulaC28H20F7NO2
Molecular Weight535.46 g/mol
Exact Mass535.14
IUPAC Name2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-propylpyridine
SMILESCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(OCF)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C28H20F7NO2/c1-2-3-16-4-9-26(36-14-16)17-5-8-21(23(31)10-17)28(34,35)38-19-6-7-20(22(30)13-19)18-11-24(32)27(37-15-29)25(33)12-18/h4-14H,2-3,15H2,1H3
InChIKeyMJGNQGSCDMWMQC-UHFFFAOYSA-N
XLogP8.36
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-propylpyridine?
The IUPAC name of 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-propylpyridine (CID 134222372) is 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-propylpyridine.
What is the SMILES notation for 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-propylpyridine?
The canonical SMILES for 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-propylpyridine is CCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(OCF)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-propylpyridine?
The InChIKey is MJGNQGSCDMWMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F7NO2/c1-2-3-16-4-9-26(36-14-16)17-5-8-21(23(31)10-17)28(34,35)38-19-6-7-20(22(30)13-19)18-11-24(32)27(37-15-29)25(33)12-18/h4-14H,2-3,15H2,1H3.
What are the key properties of 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-propylpyridine?
2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-propylpyridine has a molecular weight of 535.46 g/mol, XLogP of 8.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-propylpyridine is sourced from PubChem (CID 134222372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).