[6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate

C15H11NO5 — CID 5111293

IUPAC[6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1cc2occ(-c3ccon3)c(=O)c2cc1C
InChIInChI=1S/C15H11NO5/c1-8-5-10-14(6-13(8)21-9(2)17)19-7-11(15(10)18)12-3-4-20-16-12/h3-7H,1-2H3
InChIKeyWITXWGYWWSGCDF-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.68
Rot. Bonds2

About [6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate

[6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate (PubChem CID 5111293) has the molecular formula C15H11NO5 and a molecular weight of 285.26 g/mol. Its IUPAC name is [6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate
PubChem CID5111293
Molecular FormulaC15H11NO5
Molecular Weight285.26 g/mol
Exact Mass285.06
IUPAC Name[6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1cc2occ(-c3ccon3)c(=O)c2cc1C
InChIInChI=1S/C15H11NO5/c1-8-5-10-14(6-13(8)21-9(2)17)19-7-11(15(10)18)12-3-4-20-16-12/h3-7H,1-2H3
InChIKeyWITXWGYWWSGCDF-UHFFFAOYSA-N
XLogP2.68
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-6-methyl-3-(1,2-oxazol-3-yl)chromen-4-one
CID 6001790
[8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate
CID 3248181
[3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate
CID 4025868
[3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride
CID 16824414
methyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate
CID 23736537
(6-ethyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate
CID 740771
(7-acetyloxy-3-carbamoyl-4-oxochromen-6-yl) acetate
CID 149158228
[3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate
CID 4533347
[3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate
CID 3414022
7-methoxy-3-(4-methoxyphenyl)-6-methylchromen-4-one
CID 57363360
(6-methyl-4-oxopyran-3-yl) acetate
CID 46897088
[4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate
CID 162915533

Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate?
The IUPAC name of [6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate (CID 5111293) is [6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate?
The canonical SMILES for [6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate is CC(=O)Oc1cc2occ(-c3ccon3)c(=O)c2cc1C.
What is the InChIKey of [6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate?
The InChIKey is WITXWGYWWSGCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5/c1-8-5-10-14(6-13(8)21-9(2)17)19-7-11(15(10)18)12-3-4-20-16-12/h3-7H,1-2H3.
What are the key properties of [6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate?
[6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate has a molecular weight of 285.26 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 5111293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).