4-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline

C31H18F9NO — CID 87202391

IUPAC4-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1ccc(C(F)(F)F)c(COc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C31H18F9NO/c32-29(33,34)21-12-13-25(30(35,36)37)20(14-21)17-42-22-9-4-8-19(15-22)27-23-10-5-11-26(31(38,39)40)28(23)41-16-24(27)18-6-2-1-3-7-18/h1-16H,17H2
InChIKeyANYZNQPBHBIKPA-UHFFFAOYSA-N
MW591.47 g/mol
LogP10.20
Rot. Bonds5

About 4-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline

4-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline (PubChem CID 87202391) has the molecular formula C31H18F9NO and a molecular weight of 591.47 g/mol. Its IUPAC name is 4-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
PubChem CID87202391
Molecular FormulaC31H18F9NO
Molecular Weight591.47 g/mol
Exact Mass591.12
IUPAC Name4-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1ccc(C(F)(F)F)c(COc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C31H18F9NO/c32-29(33,34)21-12-13-25(30(35,36)37)20(14-21)17-42-22-9-4-8-19(15-22)27-23-10-5-11-26(31(38,39)40)28(23)41-16-24(27)18-6-2-1-3-7-18/h1-16H,17H2
InChIKeyANYZNQPBHBIKPA-UHFFFAOYSA-N
XLogP10.20
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.47
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline (CID 87202391) is 4-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline is FC(F)(F)c1ccc(C(F)(F)F)c(COc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 4-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline?
The InChIKey is ANYZNQPBHBIKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F9NO/c32-29(33,34)21-12-13-25(30(35,36)37)20(14-21)17-42-22-9-4-8-19(15-22)27-23-10-5-11-26(31(38,39)40)28(23)41-16-24(27)18-6-2-1-3-7-18/h1-16H,17H2.
What are the key properties of 4-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline?
4-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline has a molecular weight of 591.47 g/mol, XLogP of 10.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 87202391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).