phenyl-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone

C33H26F3NO2 — CID 66913754

IUPACphenyl-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESCC(C)c1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C33H26F3NO2/c1-21(2)23-16-14-22(15-17-23)20-39-26-11-6-10-25(18-26)30-27-12-7-13-29(33(34,35)36)31(27)37-19-28(30)32(38)24-8-4-3-5-9-24/h3-19,21H,20H2,1-2H3
InChIKeyLGHDEOUBQCUGGF-UHFFFAOYSA-N
MW525.57 g/mol
LogP8.85
Rot. Bonds7

About phenyl-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone

phenyl-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (PubChem CID 66913754) has the molecular formula C33H26F3NO2 and a molecular weight of 525.57 g/mol. Its IUPAC name is phenyl-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
PubChem CID66913754
Molecular FormulaC33H26F3NO2
Molecular Weight525.57 g/mol
Exact Mass525.19
IUPAC Namephenyl-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESCC(C)c1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C33H26F3NO2/c1-21(2)23-16-14-22(15-17-23)20-39-26-11-6-10-25(18-26)30-27-12-7-13-29(33(34,35)36)31(27)37-19-28(30)32(38)24-8-4-3-5-9-24/h3-19,21H,20H2,1-2H3
InChIKeyLGHDEOUBQCUGGF-UHFFFAOYSA-N
XLogP8.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The IUPAC name of phenyl-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (CID 66913754) is phenyl-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.
What is the SMILES notation for phenyl-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The canonical SMILES for phenyl-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is CC(C)c1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of phenyl-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The InChIKey is LGHDEOUBQCUGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3NO2/c1-21(2)23-16-14-22(15-17-23)20-39-26-11-6-10-25(18-26)30-27-12-7-13-29(33(34,35)36)31(27)37-19-28(30)32(38)24-8-4-3-5-9-24/h3-19,21H,20H2,1-2H3.
What are the key properties of phenyl-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
phenyl-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone has a molecular weight of 525.57 g/mol, XLogP of 8.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is sourced from PubChem (CID 66913754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).