[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate

C32H24F3NO3 — CID 66914712

IUPAC[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1C
InChIInChI=1S/C32H24F3NO3/c1-20-16-22(14-15-29(20)39-21(2)37)19-38-25-11-6-10-24(17-25)30-26-12-7-13-28(32(33,34)35)31(26)36-18-27(30)23-8-4-3-5-9-23/h3-18H,19H2,1-2H3
InChIKeyPSBGXZBNAIYOJO-UHFFFAOYSA-N
MW527.54 g/mol
LogP8.40
Rot. Bonds6

About [2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate

[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate (PubChem CID 66914712) has the molecular formula C32H24F3NO3 and a molecular weight of 527.54 g/mol. Its IUPAC name is [2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
PubChem CID66914712
Molecular FormulaC32H24F3NO3
Molecular Weight527.54 g/mol
Exact Mass527.17
IUPAC Name[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1C
InChIInChI=1S/C32H24F3NO3/c1-20-16-22(14-15-29(20)39-21(2)37)19-38-25-11-6-10-24(17-25)30-26-12-7-13-28(32(33,34)35)31(26)36-18-27(30)23-8-4-3-5-9-23/h3-18H,19H2,1-2H3
InChIKeyPSBGXZBNAIYOJO-UHFFFAOYSA-N
XLogP8.40
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid
CID 68812320
4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 141119965
4-[3-[(2,3-dimethylphenyl)methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 66914057
3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 66913911
4-[3-[(2-methoxyphenyl)methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 66914261
4-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline
CID 66914378
3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
CID 66914049
[4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate
CID 91038678
3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide
CID 66913804
[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 91451089
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid
CID 25225786
methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate
CID 91100952

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate?
The IUPAC name of [2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate (CID 66914712) is [2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate.
What is the SMILES notation for [2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate?
The canonical SMILES for [2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate is CC(=O)Oc1ccc(COc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1C.
What is the InChIKey of [2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate?
The InChIKey is PSBGXZBNAIYOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3NO3/c1-20-16-22(14-15-29(20)39-21(2)37)19-38-25-11-6-10-24(17-25)30-26-12-7-13-28(32(33,34)35)31(26)36-18-27(30)23-8-4-3-5-9-23/h3-18H,19H2,1-2H3.
What are the key properties of [2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate?
[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate has a molecular weight of 527.54 g/mol, XLogP of 8.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate is sourced from PubChem (CID 66914712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).