2-[4-[[4-[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine

C37H33F4NO2 — CID 58383491

IUPAC2-[4-[[4-[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(OCC)c(F)c5)c(F)c4)cc3)cc2)nc1
InChIInChI=1S/C37H33F4NO2/c1-3-5-6-7-25-8-20-35(42-24-25)27-9-15-30(16-10-27)37(40,41)44-31-17-11-26(12-18-31)28-13-19-32(33(38)22-28)29-14-21-36(43-4-2)34(39)23-29/h8-24H,3-7H2,1-2H3
InChIKeyWSAFSSYTRCQJAV-UHFFFAOYSA-N
MW599.67 g/mol
LogP10.62
Rot. Bonds12

About 2-[4-[[4-[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine

2-[4-[[4-[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine (PubChem CID 58383491) has the molecular formula C37H33F4NO2 and a molecular weight of 599.67 g/mol. Its IUPAC name is 2-[4-[[4-[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine.

Molecular Properties

Compound Name2-[4-[[4-[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine
PubChem CID58383491
Molecular FormulaC37H33F4NO2
Molecular Weight599.67 g/mol
Exact Mass599.24
IUPAC Name2-[4-[[4-[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(OCC)c(F)c5)c(F)c4)cc3)cc2)nc1
InChIInChI=1S/C37H33F4NO2/c1-3-5-6-7-25-8-20-35(42-24-25)27-9-15-30(16-10-27)37(40,41)44-31-17-11-26(12-18-31)28-13-19-32(33(38)22-28)29-14-21-36(43-4-2)34(39)23-29/h8-24H,3-7H2,1-2H3
InChIKeyWSAFSSYTRCQJAV-UHFFFAOYSA-N
XLogP10.62
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine?
The IUPAC name of 2-[4-[[4-[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine (CID 58383491) is 2-[4-[[4-[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine.
What is the SMILES notation for 2-[4-[[4-[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine?
The canonical SMILES for 2-[4-[[4-[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine is CCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(OCC)c(F)c5)c(F)c4)cc3)cc2)nc1.
What is the InChIKey of 2-[4-[[4-[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine?
The InChIKey is WSAFSSYTRCQJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F4NO2/c1-3-5-6-7-25-8-20-35(42-24-25)27-9-15-30(16-10-27)37(40,41)44-31-17-11-26(12-18-31)28-13-19-32(33(38)22-28)29-14-21-36(43-4-2)34(39)23-29/h8-24H,3-7H2,1-2H3.
What are the key properties of 2-[4-[[4-[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine?
2-[4-[[4-[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine has a molecular weight of 599.67 g/mol, XLogP of 10.62, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine is sourced from PubChem (CID 58383491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).