quinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C25H18F3NO4 — CID 70529787

IUPACquinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)Oc1cccc2cccnc12
InChIInChI=1S/C25H18F3NO4/c1-16(24(30)33-22-6-2-4-17-5-3-15-29-23(17)22)31-19-11-13-21(14-12-19)32-20-9-7-18(8-10-20)25(26,27)28/h2-16H,1H3
InChIKeyDZQWSORMZRFQLM-UHFFFAOYSA-N
MW453.42 g/mol
LogP6.42
Rot. Bonds6

About quinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

quinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 70529787) has the molecular formula C25H18F3NO4 and a molecular weight of 453.42 g/mol. Its IUPAC name is quinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Namequinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID70529787
Molecular FormulaC25H18F3NO4
Molecular Weight453.42 g/mol
Exact Mass453.12
IUPAC Namequinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)Oc1cccc2cccnc12
InChIInChI=1S/C25H18F3NO4/c1-16(24(30)33-22-6-2-4-17-5-3-15-29-23(17)22)31-19-11-13-21(14-12-19)32-20-9-7-18(8-10-20)25(26,27)28/h2-16H,1H3
InChIKeyDZQWSORMZRFQLM-UHFFFAOYSA-N
XLogP6.42
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 56.42
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-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
naphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 141479455
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate
CID 150992309
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453
4-quinolin-8-yloxybenzoic acid
CID 28825287
N-(3-quinolin-8-yloxypropyl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 56585798
quinolin-8-yl 2-ethylhexanoate
CID 163430049
1-phenyl-2-[4-(trifluoromethyl)phenoxy]propan-1-one
CID 60624061
2-quinolin-8-yloxypentan-3-one
CID 64868229
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 70590063
methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13472766

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of quinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 70529787) is quinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for quinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for quinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)Oc1cccc2cccnc12.
What is the InChIKey of quinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is DZQWSORMZRFQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO4/c1-16(24(30)33-22-6-2-4-17-5-3-15-29-23(17)22)31-19-11-13-21(14-12-19)32-20-9-7-18(8-10-20)25(26,27)28/h2-16H,1H3.
What are the key properties of quinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
quinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 453.42 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 70529787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).