4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-1-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-2-fluorobenzene

C38H34F4OS — CID 59328097

IUPAC4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-1-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-2-fluorobenzene
SMILESCCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(SCC)cc5)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C38H34F4OS/c1-3-5-6-7-26-8-16-31(17-9-26)38(41,42)43-32-18-10-27(11-19-32)29-14-22-35(36(39)24-29)30-15-23-34(37(40)25-30)28-12-20-33(21-13-28)44-4-2/h8-25H,3-7H2,1-2H3
InChIKeyAJAABZIXGUVDQD-UHFFFAOYSA-N
MW614.75 g/mol
LogP11.94
Rot. Bonds12

About 4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-1-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-2-fluorobenzene

4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-1-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-2-fluorobenzene (PubChem CID 59328097) has the molecular formula C38H34F4OS and a molecular weight of 614.75 g/mol. Its IUPAC name is 4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-1-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-1-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-2-fluorobenzene
PubChem CID59328097
Molecular FormulaC38H34F4OS
Molecular Weight614.75 g/mol
Exact Mass614.23
IUPAC Name4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-1-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-2-fluorobenzene
SMILESCCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(SCC)cc5)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C38H34F4OS/c1-3-5-6-7-26-8-16-31(17-9-26)38(41,42)43-32-18-10-27(11-19-32)29-14-22-35(36(39)24-29)30-15-23-34(37(40)25-30)28-12-20-33(21-13-28)44-4-2/h8-25H,3-7H2,1-2H3
InChIKeyAJAABZIXGUVDQD-UHFFFAOYSA-N
XLogP11.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-1-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-2-fluorobenzene?
The IUPAC name of 4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-1-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-2-fluorobenzene (CID 59328097) is 4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-1-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-2-fluorobenzene.
What is the SMILES notation for 4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-1-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-2-fluorobenzene?
The canonical SMILES for 4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-1-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-2-fluorobenzene is CCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(SCC)cc5)c(F)c4)c(F)c3)cc2)cc1.
What is the InChIKey of 4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-1-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-2-fluorobenzene?
The InChIKey is AJAABZIXGUVDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F4OS/c1-3-5-6-7-26-8-16-31(17-9-26)38(41,42)43-32-18-10-27(11-19-32)29-14-22-35(36(39)24-29)30-15-23-34(37(40)25-30)28-12-20-33(21-13-28)44-4-2/h8-25H,3-7H2,1-2H3.
What are the key properties of 4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-1-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-2-fluorobenzene?
4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-1-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-2-fluorobenzene has a molecular weight of 614.75 g/mol, XLogP of 11.94, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-1-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-2-fluorobenzene is sourced from PubChem (CID 59328097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).