1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate

C23H20FNO2S — CID 4969584

IUPAC1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate
SMILESCC(OC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C23H20FNO2S/c1-16(17-10-12-18(24)13-11-17)27-23(26)14-15-25-19-6-2-4-8-21(19)28-22-9-5-3-7-20(22)25/h2-13,16H,14-15H2,1H3
InChIKeyHPXWSKVOWWLERA-UHFFFAOYSA-N
MW393.48 g/mol
LogP6.12
Rot. Bonds5

About 1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate

1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate (PubChem CID 4969584) has the molecular formula C23H20FNO2S and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Name1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate
PubChem CID4969584
Molecular FormulaC23H20FNO2S
Molecular Weight393.48 g/mol
Exact Mass393.12
IUPAC Name1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate
SMILESCC(OC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C23H20FNO2S/c1-16(17-10-12-18(24)13-11-17)27-23(26)14-15-25-19-6-2-4-8-21(19)28-22-9-5-3-7-20(22)25/h2-13,16H,14-15H2,1H3
InChIKeyHPXWSKVOWWLERA-UHFFFAOYSA-N
XLogP6.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 56.12
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate?
The IUPAC name of 1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate (CID 4969584) is 1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for 1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for 1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate is CC(OC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate?
The InChIKey is HPXWSKVOWWLERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO2S/c1-16(17-10-12-18(24)13-11-17)27-23(26)14-15-25-19-6-2-4-8-21(19)28-22-9-5-3-7-20(22)25/h2-13,16H,14-15H2,1H3.
What are the key properties of 1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate?
1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate has a molecular weight of 393.48 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 4969584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).