5-[[2-chloro-6-fluoro-4-(4-pentylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzene

C36H24ClF9O — CID 89475881

IUPAC5-[[2-chloro-6-fluoro-4-(4-pentylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2cc(F)c(OC(F)(F)c3cc(F)c(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C36H24ClF9O/c1-2-3-4-5-19-6-8-20(9-7-19)22-12-26(37)35(32(43)14-22)47-36(45,46)24-17-28(39)33(29(40)18-24)21-10-11-25(27(38)13-21)23-15-30(41)34(44)31(42)16-23/h6-18H,2-5H2,1H3
InChIKeyIWUDFIZPIBRUNG-UHFFFAOYSA-N
MW679.02 g/mol
LogP12.18
Rot. Bonds10

About 5-[[2-chloro-6-fluoro-4-(4-pentylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzene

5-[[2-chloro-6-fluoro-4-(4-pentylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzene (PubChem CID 89475881) has the molecular formula C36H24ClF9O and a molecular weight of 679.02 g/mol. Its IUPAC name is 5-[[2-chloro-6-fluoro-4-(4-pentylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzene.

Molecular Properties

Compound Name5-[[2-chloro-6-fluoro-4-(4-pentylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzene
PubChem CID89475881
Molecular FormulaC36H24ClF9O
Molecular Weight679.02 g/mol
Exact Mass678.14
IUPAC Name5-[[2-chloro-6-fluoro-4-(4-pentylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2cc(F)c(OC(F)(F)c3cc(F)c(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C36H24ClF9O/c1-2-3-4-5-19-6-8-20(9-7-19)22-12-26(37)35(32(43)14-22)47-36(45,46)24-17-28(39)33(29(40)18-24)21-10-11-25(27(38)13-21)23-15-30(41)34(44)31(42)16-23/h6-18H,2-5H2,1H3
InChIKeyIWUDFIZPIBRUNG-UHFFFAOYSA-N
XLogP12.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.02
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-6-fluoro-4-(4-pentylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzene?
The IUPAC name of 5-[[2-chloro-6-fluoro-4-(4-pentylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzene (CID 89475881) is 5-[[2-chloro-6-fluoro-4-(4-pentylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzene.
What is the SMILES notation for 5-[[2-chloro-6-fluoro-4-(4-pentylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzene?
The canonical SMILES for 5-[[2-chloro-6-fluoro-4-(4-pentylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzene is CCCCCc1ccc(-c2cc(F)c(OC(F)(F)c3cc(F)c(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1.
What is the InChIKey of 5-[[2-chloro-6-fluoro-4-(4-pentylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzene?
The InChIKey is IWUDFIZPIBRUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24ClF9O/c1-2-3-4-5-19-6-8-20(9-7-19)22-12-26(37)35(32(43)14-22)47-36(45,46)24-17-28(39)33(29(40)18-24)21-10-11-25(27(38)13-21)23-15-30(41)34(44)31(42)16-23/h6-18H,2-5H2,1H3.
What are the key properties of 5-[[2-chloro-6-fluoro-4-(4-pentylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzene?
5-[[2-chloro-6-fluoro-4-(4-pentylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzene has a molecular weight of 679.02 g/mol, XLogP of 12.18, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-6-fluoro-4-(4-pentylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzene is sourced from PubChem (CID 89475881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).