methyl 4-(3-phenothiazin-10-ylpropanoyloxy)benzoate

C23H19NO4S — CID 2395117

IUPACmethyl 4-(3-phenothiazin-10-ylpropanoyloxy)benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C23H19NO4S/c1-27-23(26)16-10-12-17(13-11-16)28-22(25)14-15-24-18-6-2-4-8-20(18)29-21-9-5-3-7-19(21)24/h2-13H,14-15H2,1H3
InChIKeyKOYUZFMWARFTBP-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.07
Rot. Bonds5

About methyl 4-(3-phenothiazin-10-ylpropanoyloxy)benzoate

methyl 4-(3-phenothiazin-10-ylpropanoyloxy)benzoate (PubChem CID 2395117) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is methyl 4-(3-phenothiazin-10-ylpropanoyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-phenothiazin-10-ylpropanoyloxy)benzoate
PubChem CID2395117
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Namemethyl 4-(3-phenothiazin-10-ylpropanoyloxy)benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C23H19NO4S/c1-27-23(26)16-10-12-17(13-11-16)28-22(25)14-15-24-18-6-2-4-8-20(18)29-21-9-5-3-7-19(21)24/h2-13H,14-15H2,1H3
InChIKeyKOYUZFMWARFTBP-UHFFFAOYSA-N
XLogP5.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-phenothiazin-10-ylpropanoyloxy)benzoate?
The IUPAC name of methyl 4-(3-phenothiazin-10-ylpropanoyloxy)benzoate (CID 2395117) is methyl 4-(3-phenothiazin-10-ylpropanoyloxy)benzoate.
What is the SMILES notation for methyl 4-(3-phenothiazin-10-ylpropanoyloxy)benzoate?
The canonical SMILES for methyl 4-(3-phenothiazin-10-ylpropanoyloxy)benzoate is COC(=O)c1ccc(OC(=O)CCN2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of methyl 4-(3-phenothiazin-10-ylpropanoyloxy)benzoate?
The InChIKey is KOYUZFMWARFTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-27-23(26)16-10-12-17(13-11-16)28-22(25)14-15-24-18-6-2-4-8-20(18)29-21-9-5-3-7-19(21)24/h2-13H,14-15H2,1H3.
What are the key properties of methyl 4-(3-phenothiazin-10-ylpropanoyloxy)benzoate?
methyl 4-(3-phenothiazin-10-ylpropanoyloxy)benzoate has a molecular weight of 405.48 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-phenothiazin-10-ylpropanoyloxy)benzoate is sourced from PubChem (CID 2395117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).