[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] heptanoate

C23H22F3NO2 — CID 155519028

IUPAC[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] heptanoate
SMILESCCCCCCC(=O)Oc1cccc2ccc(-c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C23H22F3NO2/c1-2-3-4-5-12-21(28)29-20-11-7-8-16-13-14-19(27-22(16)20)17-9-6-10-18(15-17)23(24,25)26/h6-11,13-15H,2-5,12H2,1H3
InChIKeyMILIDNXUOOYGSM-UHFFFAOYSA-N
MW401.43 g/mol
LogP6.80
Rot. Bonds7

About [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] heptanoate

[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] heptanoate (PubChem CID 155519028) has the molecular formula C23H22F3NO2 and a molecular weight of 401.43 g/mol. Its IUPAC name is [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] heptanoate.

Molecular Properties

Compound Name[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] heptanoate
PubChem CID155519028
Molecular FormulaC23H22F3NO2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] heptanoate
SMILESCCCCCCC(=O)Oc1cccc2ccc(-c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C23H22F3NO2/c1-2-3-4-5-12-21(28)29-20-11-7-8-16-13-14-19(27-22(16)20)17-9-6-10-18(15-17)23(24,25)26/h6-11,13-15H,2-5,12H2,1H3
InChIKeyMILIDNXUOOYGSM-UHFFFAOYSA-N
XLogP6.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-nonanoyloxyphenyl) undecanoate
CID 90023956
8-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]quinoline
CID 58154748
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2,3-dihydroxyphenyl) octanoate
CID 174963851
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
[2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate
CID 91712878
[2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] furan-2-carboxylate
CID 155557466
1-pentyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-amine
CID 162673974
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843

Frequently Asked Questions

What is the IUPAC name of [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] heptanoate?
The IUPAC name of [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] heptanoate (CID 155519028) is [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] heptanoate.
What is the SMILES notation for [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] heptanoate?
The canonical SMILES for [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] heptanoate is CCCCCCC(=O)Oc1cccc2ccc(-c3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] heptanoate?
The InChIKey is MILIDNXUOOYGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO2/c1-2-3-4-5-12-21(28)29-20-11-7-8-16-13-14-19(27-22(16)20)17-9-6-10-18(15-17)23(24,25)26/h6-11,13-15H,2-5,12H2,1H3.
What are the key properties of [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] heptanoate?
[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] heptanoate has a molecular weight of 401.43 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] heptanoate is sourced from PubChem (CID 155519028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).