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

C25H18F3NO3 — CID 91451089

IUPAC[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C25H18F3NO3/c1-16(30)32-19-10-8-17(9-11-19)15-31-20-5-2-4-18(14-20)21-12-13-29-24-22(21)6-3-7-23(24)25(26,27)28/h2-14H,15H2,1H3
InChIKeySACDRGZNKKKVFZ-UHFFFAOYSA-N
MW437.42 g/mol
LogP6.42
Rot. Bonds5

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

[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate (PubChem CID 91451089) has the molecular formula C25H18F3NO3 and a molecular weight of 437.42 g/mol. Its IUPAC name is [4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
PubChem CID91451089
Molecular FormulaC25H18F3NO3
Molecular Weight437.42 g/mol
Exact Mass437.12
IUPAC Name[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C25H18F3NO3/c1-16(30)32-19-10-8-17(9-11-19)15-31-20-5-2-4-18(14-20)21-12-13-29-24-22(21)6-3-7-23(24)25(26,27)28/h2-14H,15H2,1H3
InChIKeySACDRGZNKKKVFZ-UHFFFAOYSA-N
XLogP6.42
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 56.42
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

2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
CID 66913937
3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
CID 66914187
4-[3-[(3-fluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 66914046
[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 66914712
2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid
CID 25226322
[4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate
CID 91038678
[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
CID 56597856
(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-methyl-3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25101685
3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide
CID 66913804
4-(3-nitrophenyl)-8-(trifluoromethyl)quinoline
CID 174518716
4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 141119965

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate?
The IUPAC name of [4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate (CID 91451089) is [4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate?
The canonical SMILES for [4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate is CC(=O)Oc1ccc(COc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of [4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate?
The InChIKey is SACDRGZNKKKVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO3/c1-16(30)32-19-10-8-17(9-11-19)15-31-20-5-2-4-18(14-20)21-12-13-29-24-22(21)6-3-7-23(24)25(26,27)28/h2-14H,15H2,1H3.
What are the key properties of [4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate?
[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate has a molecular weight of 437.42 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate is sourced from PubChem (CID 91451089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).