3-benzyl-8-chloro-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]cinnoline

C29H19ClF4N2O — CID 11854314

IUPAC3-benzyl-8-chloro-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]cinnoline
SMILESFc1ccc(C(F)(F)F)c(COc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C29H19ClF4N2O/c30-25-11-5-10-23-27(26(35-36-28(23)25)14-18-6-2-1-3-7-18)19-8-4-9-22(16-19)37-17-20-15-21(31)12-13-24(20)29(32,33)34/h1-13,15-16H,14,17H2
InChIKeyAKNPZPNNRMKRHE-UHFFFAOYSA-N
MW522.93 g/mol
LogP8.28
Rot. Bonds6

About 3-benzyl-8-chloro-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]cinnoline

3-benzyl-8-chloro-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]cinnoline (PubChem CID 11854314) has the molecular formula C29H19ClF4N2O and a molecular weight of 522.93 g/mol. Its IUPAC name is 3-benzyl-8-chloro-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]cinnoline.

Molecular Properties

Compound Name3-benzyl-8-chloro-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]cinnoline
PubChem CID11854314
Molecular FormulaC29H19ClF4N2O
Molecular Weight522.93 g/mol
Exact Mass522.11
IUPAC Name3-benzyl-8-chloro-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]cinnoline
SMILESFc1ccc(C(F)(F)F)c(COc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C29H19ClF4N2O/c30-25-11-5-10-23-27(26(35-36-28(23)25)14-18-6-2-1-3-7-18)19-8-4-9-22(16-19)37-17-20-15-21(31)12-13-24(20)29(32,33)34/h1-13,15-16H,14,17H2
InChIKeyAKNPZPNNRMKRHE-UHFFFAOYSA-N
XLogP8.28
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.93
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-chloro-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]cinnoline?
The IUPAC name of 3-benzyl-8-chloro-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]cinnoline (CID 11854314) is 3-benzyl-8-chloro-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]cinnoline.
What is the SMILES notation for 3-benzyl-8-chloro-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]cinnoline?
The canonical SMILES for 3-benzyl-8-chloro-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]cinnoline is Fc1ccc(C(F)(F)F)c(COc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 3-benzyl-8-chloro-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]cinnoline?
The InChIKey is AKNPZPNNRMKRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF4N2O/c30-25-11-5-10-23-27(26(35-36-28(23)25)14-18-6-2-1-3-7-18)19-8-4-9-22(16-19)37-17-20-15-21(31)12-13-24(20)29(32,33)34/h1-13,15-16H,14,17H2.
What are the key properties of 3-benzyl-8-chloro-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]cinnoline?
3-benzyl-8-chloro-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]cinnoline has a molecular weight of 522.93 g/mol, XLogP of 8.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-chloro-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]cinnoline is sourced from PubChem (CID 11854314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).