[3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate

C23H18F3NO2S — CID 2392015

IUPAC[3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate
SMILESO=C(CCN1c2ccccc2Sc2ccccc21)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18F3NO2S/c24-23(25,26)17-7-5-6-16(14-17)15-29-22(28)12-13-27-18-8-1-3-10-20(18)30-21-11-4-2-9-19(21)27/h1-11,14H,12-13,15H2
InChIKeyHZHFLAXKUFXIPE-UHFFFAOYSA-N
MW429.46 g/mol
LogP6.44
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate

[3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate (PubChem CID 2392015) has the molecular formula C23H18F3NO2S and a molecular weight of 429.46 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate
PubChem CID2392015
Molecular FormulaC23H18F3NO2S
Molecular Weight429.46 g/mol
Exact Mass429.10
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate
SMILESO=C(CCN1c2ccccc2Sc2ccccc21)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18F3NO2S/c24-23(25,26)17-7-5-6-16(14-17)15-29-22(28)12-13-27-18-8-1-3-10-20(18)30-21-11-4-2-9-19(21)27/h1-11,14H,12-13,15H2
InChIKeyHZHFLAXKUFXIPE-UHFFFAOYSA-N
XLogP6.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate
CID 23913437
[3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816578
hydrazinyl 3-phenothiazin-10-ylpropanoate
CID 66337325
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
[3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367725
methyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate
CID 118595853
[3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55310901
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 29169336
ethoxyphosphanylmethyl 3-phenothiazin-10-ylpropanoate
CID 142057273
(E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine
CID 10343938
[3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35661532
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-phenothiazin-10-ylpropanoate
CID 5185612

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate (CID 2392015) is [3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate is O=C(CCN1c2ccccc2Sc2ccccc21)OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate?
The InChIKey is HZHFLAXKUFXIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO2S/c24-23(25,26)17-7-5-6-16(14-17)15-29-22(28)12-13-27-18-8-1-3-10-20(18)30-21-11-4-2-9-19(21)27/h1-11,14H,12-13,15H2.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate?
[3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate has a molecular weight of 429.46 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 2392015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).