8-chloro-4-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenylcinnoline

C28H17Cl2F3N2O — CID 45273240

IUPAC8-chloro-4-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenylcinnoline
SMILESFC(F)(F)c1ccc(Cl)cc1COc1cccc(-c2c(-c3ccccc3)nnc3c(Cl)cccc23)c1
InChIInChI=1S/C28H17Cl2F3N2O/c29-20-12-13-23(28(31,32)33)19(14-20)16-36-21-9-4-8-18(15-21)25-22-10-5-11-24(30)27(22)35-34-26(25)17-6-2-1-3-7-17/h1-15H,16H2
InChIKeyYRKKEBHUBAIMEB-UHFFFAOYSA-N
MW525.36 g/mol
LogP8.87
Rot. Bonds5

About 8-chloro-4-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenylcinnoline

8-chloro-4-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenylcinnoline (PubChem CID 45273240) has the molecular formula C28H17Cl2F3N2O and a molecular weight of 525.36 g/mol. Its IUPAC name is 8-chloro-4-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenylcinnoline.

Molecular Properties

Compound Name8-chloro-4-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenylcinnoline
PubChem CID45273240
Molecular FormulaC28H17Cl2F3N2O
Molecular Weight525.36 g/mol
Exact Mass524.07
IUPAC Name8-chloro-4-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenylcinnoline
SMILESFC(F)(F)c1ccc(Cl)cc1COc1cccc(-c2c(-c3ccccc3)nnc3c(Cl)cccc23)c1
InChIInChI=1S/C28H17Cl2F3N2O/c29-20-12-13-23(28(31,32)33)19(14-20)16-36-21-9-4-8-18(15-21)25-22-10-5-11-24(30)27(22)35-34-26(25)17-6-2-1-3-7-17/h1-15H,16H2
InChIKeyYRKKEBHUBAIMEB-UHFFFAOYSA-N
XLogP8.87
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.36
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenylcinnoline?
The IUPAC name of 8-chloro-4-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenylcinnoline (CID 45273240) is 8-chloro-4-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenylcinnoline.
What is the SMILES notation for 8-chloro-4-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenylcinnoline?
The canonical SMILES for 8-chloro-4-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenylcinnoline is FC(F)(F)c1ccc(Cl)cc1COc1cccc(-c2c(-c3ccccc3)nnc3c(Cl)cccc23)c1.
What is the InChIKey of 8-chloro-4-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenylcinnoline?
The InChIKey is YRKKEBHUBAIMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl2F3N2O/c29-20-12-13-23(28(31,32)33)19(14-20)16-36-21-9-4-8-18(15-21)25-22-10-5-11-24(30)27(22)35-34-26(25)17-6-2-1-3-7-17/h1-15H,16H2.
What are the key properties of 8-chloro-4-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenylcinnoline?
8-chloro-4-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenylcinnoline has a molecular weight of 525.36 g/mol, XLogP of 8.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenylcinnoline is sourced from PubChem (CID 45273240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).