(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate

C26H18O7S — CID 3299798

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCc1ccc2c(COC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)cc(=O)oc2c1C
InChIInChI=1S/C26H18O7S/c1-14-7-9-18-17(12-23(27)33-25(18)15(14)2)13-32-26(29)16-8-10-20-22(11-16)34(30,31)21-6-4-3-5-19(21)24(20)28/h3-12H,13H2,1-2H3
InChIKeyNNXXCTMEFZMAOR-UHFFFAOYSA-N
MW474.49 g/mol
LogP4.14
Rot. Bonds3

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 3299798) has the molecular formula C26H18O7S and a molecular weight of 474.49 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID3299798
Molecular FormulaC26H18O7S
Molecular Weight474.49 g/mol
Exact Mass474.08
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCc1ccc2c(COC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)cc(=O)oc2c1C
InChIInChI=1S/C26H18O7S/c1-14-7-9-18-17(12-23(27)33-25(18)15(14)2)13-32-26(29)16-8-10-20-22(11-16)34(30,31)21-6-4-3-5-19(21)24(20)28/h3-12H,13H2,1-2H3
InChIKeyNNXXCTMEFZMAOR-UHFFFAOYSA-N
XLogP4.14
TPSA107.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
CID 3880003
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3315105
(7,8-dimethyl-2-oxochromen-4-yl)methyl pyridine-2-carboxylate
CID 2552705
(3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 2527730
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730152
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4235611
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2464201
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate (CID 3299798) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate is Cc1ccc2c(COC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is NNXXCTMEFZMAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O7S/c1-14-7-9-18-17(12-23(27)33-25(18)15(14)2)13-32-26(29)16-8-10-20-22(11-16)34(30,31)21-6-4-3-5-19(21)24(20)28/h3-12H,13H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 474.49 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 3299798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).