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

C15H11NO5 — CID 3248181

IUPAC[8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccon3)coc2c1C
InChIInChI=1S/C15H11NO5/c1-8-13(21-9(2)17)4-3-10-14(18)11(7-19-15(8)10)12-5-6-20-16-12/h3-7H,1-2H3
InChIKeyNJGBDGBVXZLBQB-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.68
Rot. Bonds2

About [8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate

[8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate (PubChem CID 3248181) has the molecular formula C15H11NO5 and a molecular weight of 285.26 g/mol. Its IUPAC name is [8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate
PubChem CID3248181
Molecular FormulaC15H11NO5
Molecular Weight285.26 g/mol
Exact Mass285.06
IUPAC Name[8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccon3)coc2c1C
InChIInChI=1S/C15H11NO5/c1-8-13(21-9(2)17)4-3-10-14(18)11(7-19-15(8)10)12-5-6-20-16-12/h3-7H,1-2H3
InChIKeyNJGBDGBVXZLBQB-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

[6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate
CID 5111293
[3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate
CID 885289
6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one;hydrochloride
CID 44667761
[3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate
CID 4025868
7-hydroxy-6-methyl-3-(1,2-oxazol-3-yl)chromen-4-one
CID 6001790
[3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride
CID 16824414
(6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate
CID 71397936
[8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate
CID 4176737
(6-ethyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate
CID 740771
[3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1386919
[2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate
CID 980254
7,8-dimethoxy-3-(2-methyl-1,3-thiazol-4-yl)chromen-4-one
CID 740724

Frequently Asked Questions

What is the IUPAC name of [8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate?
The IUPAC name of [8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate (CID 3248181) is [8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate?
The canonical SMILES for [8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2c(=O)c(-c3ccon3)coc2c1C.
What is the InChIKey of [8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate?
The InChIKey is NJGBDGBVXZLBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5/c1-8-13(21-9(2)17)4-3-10-14(18)11(7-19-15(8)10)12-5-6-20-16-12/h3-7H,1-2H3.
What are the key properties of [8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate?
[8-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 [8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 3248181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).