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

C33H26F3NO4 — CID 91038678

IUPAC[4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(COc2cccc(-c3c(Oc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C33H26F3NO4/c1-2-8-30(38)41-25-17-15-22(16-18-25)21-39-26-12-6-9-23(19-26)31-27-13-7-14-28(33(34,35)36)32(27)37-20-29(31)40-24-10-4-3-5-11-24/h3-7,9-20H,2,8,21H2,1H3
InChIKeyQDIGKVDGEYCUTM-UHFFFAOYSA-N
MW557.57 g/mol
LogP9.00
Rot. Bonds9

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

[4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate (PubChem CID 91038678) has the molecular formula C33H26F3NO4 and a molecular weight of 557.57 g/mol. Its IUPAC name is [4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate.

Molecular Properties

Compound Name[4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate
PubChem CID91038678
Molecular FormulaC33H26F3NO4
Molecular Weight557.57 g/mol
Exact Mass557.18
IUPAC Name[4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(COc2cccc(-c3c(Oc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C33H26F3NO4/c1-2-8-30(38)41-25-17-15-22(16-18-25)21-39-26-12-6-9-23(19-26)31-27-13-7-14-28(33(34,35)36)32(27)37-20-29(31)40-24-10-4-3-5-11-24/h3-7,9-20H,2,8,21H2,1H3
InChIKeyQDIGKVDGEYCUTM-UHFFFAOYSA-N
XLogP9.00
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 66914712
3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide
CID 66913804
4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 141119965
(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-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914228
[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 91451089
3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
CID 66914049
methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate
CID 91201800
[4-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 11478587
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
2-[4-[[4-fluoro-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid
CID 66914425

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate?
The IUPAC name of [4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate (CID 91038678) is [4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate.
What is the SMILES notation for [4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate?
The canonical SMILES for [4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate is CCCC(=O)Oc1ccc(COc2cccc(-c3c(Oc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of [4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate?
The InChIKey is QDIGKVDGEYCUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3NO4/c1-2-8-30(38)41-25-17-15-22(16-18-25)21-39-26-12-6-9-23(19-26)31-27-13-7-14-28(33(34,35)36)32(27)37-20-29(31)40-24-10-4-3-5-11-24/h3-7,9-20H,2,8,21H2,1H3.
What are the key properties of [4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate?
[4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate has a molecular weight of 557.57 g/mol, XLogP of 9.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate is sourced from PubChem (CID 91038678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).