(7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate

C21H20O5S — CID 46692406

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate
SMILESCCc1ccc2c(COC(=O)c3cccc(CS(C)=O)c3)cc(=O)oc2c1
InChIInChI=1S/C21H20O5S/c1-3-14-7-8-18-17(11-20(22)26-19(18)10-14)12-25-21(23)16-6-4-5-15(9-16)13-27(2)24/h4-11H,3,12-13H2,1-2H3
InChIKeyZEYLZSAPSSYALT-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.59
Rot. Bonds6

About (7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate

(7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate (PubChem CID 46692406) has the molecular formula C21H20O5S and a molecular weight of 384.45 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate
PubChem CID46692406
Molecular FormulaC21H20O5S
Molecular Weight384.45 g/mol
Exact Mass384.10
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate
SMILESCCc1ccc2c(COC(=O)c3cccc(CS(C)=O)c3)cc(=O)oc2c1
InChIInChI=1S/C21H20O5S/c1-3-14-7-8-18-17(11-20(22)26-19(18)10-14)12-25-21(23)16-6-4-5-15(9-16)13-27(2)24/h4-11H,3,12-13H2,1-2H3
InChIKeyZEYLZSAPSSYALT-UHFFFAOYSA-N
XLogP3.59
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate
CID 7985274
(7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate
CID 9413628
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate
CID 11926980
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134
(7-ethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 4789903
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878180
(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
CID 8791114
(7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate
CID 7960202
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7803829

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate (CID 46692406) is (7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate is CCc1ccc2c(COC(=O)c3cccc(CS(C)=O)c3)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate?
The InChIKey is ZEYLZSAPSSYALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5S/c1-3-14-7-8-18-17(11-20(22)26-19(18)10-14)12-25-21(23)16-6-4-5-15(9-16)13-27(2)24/h4-11H,3,12-13H2,1-2H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate?
(7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate has a molecular weight of 384.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate is sourced from PubChem (CID 46692406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).