4-[3-[3-(1H-benzimidazol-2-yl)phenoxy]phenyl]-3-benzyl-8-(trifluoromethyl)quinoline

C36H24F3N3O — CID 68933146

IUPAC4-[3-[3-(1H-benzimidazol-2-yl)phenoxy]phenyl]-3-benzyl-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cccc2c(-c3cccc(Oc4cccc(-c5nc6ccccc6[nH]5)c4)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C36H24F3N3O/c37-36(38,39)30-16-8-15-29-33(26(22-40-34(29)30)19-23-9-2-1-3-10-23)24-11-6-13-27(20-24)43-28-14-7-12-25(21-28)35-41-31-17-4-5-18-32(31)42-35/h1-18,20-22H,19H2,(H,41,42)
InChIKeyMDYLAECELBAMHJ-UHFFFAOYSA-N
MW571.60 g/mol
LogP9.85
Rot. Bonds6

About 4-[3-[3-(1H-benzimidazol-2-yl)phenoxy]phenyl]-3-benzyl-8-(trifluoromethyl)quinoline

4-[3-[3-(1H-benzimidazol-2-yl)phenoxy]phenyl]-3-benzyl-8-(trifluoromethyl)quinoline (PubChem CID 68933146) has the molecular formula C36H24F3N3O and a molecular weight of 571.60 g/mol. Its IUPAC name is 4-[3-[3-(1H-benzimidazol-2-yl)phenoxy]phenyl]-3-benzyl-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-[3-(1H-benzimidazol-2-yl)phenoxy]phenyl]-3-benzyl-8-(trifluoromethyl)quinoline
PubChem CID68933146
Molecular FormulaC36H24F3N3O
Molecular Weight571.60 g/mol
Exact Mass571.19
IUPAC Name4-[3-[3-(1H-benzimidazol-2-yl)phenoxy]phenyl]-3-benzyl-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cccc2c(-c3cccc(Oc4cccc(-c5nc6ccccc6[nH]5)c4)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C36H24F3N3O/c37-36(38,39)30-16-8-15-29-33(26(22-40-34(29)30)19-23-9-2-1-3-10-23)24-11-6-13-27(20-24)43-28-14-7-12-25(21-28)35-41-31-17-4-5-18-32(31)42-35/h1-18,20-22H,19H2,(H,41,42)
InChIKeyMDYLAECELBAMHJ-UHFFFAOYSA-N
XLogP9.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(1H-benzimidazol-2-yl)phenoxy]phenyl]-3-benzyl-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-[3-(1H-benzimidazol-2-yl)phenoxy]phenyl]-3-benzyl-8-(trifluoromethyl)quinoline (CID 68933146) is 4-[3-[3-(1H-benzimidazol-2-yl)phenoxy]phenyl]-3-benzyl-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-[3-(1H-benzimidazol-2-yl)phenoxy]phenyl]-3-benzyl-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-[3-(1H-benzimidazol-2-yl)phenoxy]phenyl]-3-benzyl-8-(trifluoromethyl)quinoline is FC(F)(F)c1cccc2c(-c3cccc(Oc4cccc(-c5nc6ccccc6[nH]5)c4)c3)c(Cc3ccccc3)cnc12.
What is the InChIKey of 4-[3-[3-(1H-benzimidazol-2-yl)phenoxy]phenyl]-3-benzyl-8-(trifluoromethyl)quinoline?
The InChIKey is MDYLAECELBAMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F3N3O/c37-36(38,39)30-16-8-15-29-33(26(22-40-34(29)30)19-23-9-2-1-3-10-23)24-11-6-13-27(20-24)43-28-14-7-12-25(21-28)35-41-31-17-4-5-18-32(31)42-35/h1-18,20-22H,19H2,(H,41,42).
What are the key properties of 4-[3-[3-(1H-benzimidazol-2-yl)phenoxy]phenyl]-3-benzyl-8-(trifluoromethyl)quinoline?
4-[3-[3-(1H-benzimidazol-2-yl)phenoxy]phenyl]-3-benzyl-8-(trifluoromethyl)quinoline has a molecular weight of 571.60 g/mol, XLogP of 9.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(1H-benzimidazol-2-yl)phenoxy]phenyl]-3-benzyl-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 68933146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).