(2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate

C25H18O5S — CID 89094259

IUPAC(2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate
SMILESC=CC(=O)OC(COC(=O)c1ccc2sc3ccccc3c(=O)c2c1)c1ccccc1
InChIInChI=1S/C25H18O5S/c1-2-23(26)30-20(16-8-4-3-5-9-16)15-29-25(28)17-12-13-22-19(14-17)24(27)18-10-6-7-11-21(18)31-22/h2-14,20H,1,15H2
InChIKeyVROXKUSZYJOXOR-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.04
Rot. Bonds6

About (2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate

(2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate (PubChem CID 89094259) has the molecular formula C25H18O5S and a molecular weight of 430.48 g/mol. Its IUPAC name is (2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate.

Molecular Properties

Compound Name(2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate
PubChem CID89094259
Molecular FormulaC25H18O5S
Molecular Weight430.48 g/mol
Exact Mass430.09
IUPAC Name(2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate
SMILESC=CC(=O)OC(COC(=O)c1ccc2sc3ccccc3c(=O)c2c1)c1ccccc1
InChIInChI=1S/C25H18O5S/c1-2-23(26)30-20(16-8-4-3-5-9-16)15-29-25(28)17-12-13-22-19(14-17)24(27)18-10-6-7-11-21(18)31-22/h2-14,20H,1,15H2
InChIKeyVROXKUSZYJOXOR-UHFFFAOYSA-N
XLogP5.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate?
The IUPAC name of (2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate (CID 89094259) is (2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate.
What is the SMILES notation for (2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate?
The canonical SMILES for (2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate is C=CC(=O)OC(COC(=O)c1ccc2sc3ccccc3c(=O)c2c1)c1ccccc1.
What is the InChIKey of (2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate?
The InChIKey is VROXKUSZYJOXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O5S/c1-2-23(26)30-20(16-8-4-3-5-9-16)15-29-25(28)17-12-13-22-19(14-17)24(27)18-10-6-7-11-21(18)31-22/h2-14,20H,1,15H2.
What are the key properties of (2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate?
(2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate is sourced from PubChem (CID 89094259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).