3-benzyl-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline

C30H19ClF6N2O — CID 11853545

IUPAC3-benzyl-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline
SMILESFC(F)(F)c1cccc(COc2cccc(-c3c(Cc4ccccc4)nnc4c(C(F)(F)F)cccc34)c2)c1Cl
InChIInChI=1S/C30H19ClF6N2O/c31-27-20(10-5-13-23(27)29(32,33)34)17-40-21-11-4-9-19(16-21)26-22-12-6-14-24(30(35,36)37)28(22)39-38-25(26)15-18-7-2-1-3-8-18/h1-14,16H,15,17H2
InChIKeyORZUZXZETYSZTE-UHFFFAOYSA-N
MW572.94 g/mol
LogP9.16
Rot. Bonds6

About 3-benzyl-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline

3-benzyl-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline (PubChem CID 11853545) has the molecular formula C30H19ClF6N2O and a molecular weight of 572.94 g/mol. Its IUPAC name is 3-benzyl-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline.

Molecular Properties

Compound Name3-benzyl-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline
PubChem CID11853545
Molecular FormulaC30H19ClF6N2O
Molecular Weight572.94 g/mol
Exact Mass572.11
IUPAC Name3-benzyl-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline
SMILESFC(F)(F)c1cccc(COc2cccc(-c3c(Cc4ccccc4)nnc4c(C(F)(F)F)cccc34)c2)c1Cl
InChIInChI=1S/C30H19ClF6N2O/c31-27-20(10-5-13-23(27)29(32,33)34)17-40-21-11-4-9-19(16-21)26-22-12-6-14-24(30(35,36)37)28(22)39-38-25(26)15-18-7-2-1-3-8-18/h1-14,16H,15,17H2
InChIKeyORZUZXZETYSZTE-UHFFFAOYSA-N
XLogP9.16
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.94
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline?
The IUPAC name of 3-benzyl-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline (CID 11853545) is 3-benzyl-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline.
What is the SMILES notation for 3-benzyl-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline?
The canonical SMILES for 3-benzyl-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline is FC(F)(F)c1cccc(COc2cccc(-c3c(Cc4ccccc4)nnc4c(C(F)(F)F)cccc34)c2)c1Cl.
What is the InChIKey of 3-benzyl-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline?
The InChIKey is ORZUZXZETYSZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClF6N2O/c31-27-20(10-5-13-23(27)29(32,33)34)17-40-21-11-4-9-19(16-21)26-22-12-6-14-24(30(35,36)37)28(22)39-38-25(26)15-18-7-2-1-3-8-18/h1-14,16H,15,17H2.
What are the key properties of 3-benzyl-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline?
3-benzyl-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline has a molecular weight of 572.94 g/mol, XLogP of 9.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline is sourced from PubChem (CID 11853545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).