3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline

C36H25F4NO3S — CID 25101384

IUPAC3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESO=S(=O)(Cc1ccccc1F)c1ccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C36H25F4NO3S/c37-33-15-5-4-10-26(33)23-45(42,43)30-18-16-28(17-19-30)44-29-12-6-11-25(21-29)34-27(20-24-8-2-1-3-9-24)22-41-35-31(34)13-7-14-32(35)36(38,39)40/h1-19,21-22H,20,23H2
InChIKeyVHIMBVJLNXGXNK-UHFFFAOYSA-N
MW627.66 g/mol
LogP9.42
Rot. Bonds8

About 3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline

3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 25101384) has the molecular formula C36H25F4NO3S and a molecular weight of 627.66 g/mol. Its IUPAC name is 3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline
PubChem CID25101384
Molecular FormulaC36H25F4NO3S
Molecular Weight627.66 g/mol
Exact Mass627.15
IUPAC Name3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESO=S(=O)(Cc1ccccc1F)c1ccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C36H25F4NO3S/c37-33-15-5-4-10-26(33)23-45(42,43)30-18-16-28(17-19-30)44-29-12-6-11-25(21-29)34-27(20-24-8-2-1-3-9-24)22-41-35-31(34)13-7-14-32(35)36(38,39)40/h1-19,21-22H,20,23H2
InChIKeyVHIMBVJLNXGXNK-UHFFFAOYSA-N
XLogP9.42
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.66
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline (CID 25101384) is 3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline is O=S(=O)(Cc1ccccc1F)c1ccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is VHIMBVJLNXGXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F4NO3S/c37-33-15-5-4-10-26(33)23-45(42,43)30-18-16-28(17-19-30)44-29-12-6-11-25(21-29)34-27(20-24-8-2-1-3-9-24)22-41-35-31(34)13-7-14-32(35)36(38,39)40/h1-19,21-22H,20,23H2.
What are the key properties of 3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 627.66 g/mol, XLogP of 9.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 25101384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).