4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one

C15H16O4 — CID 4914824

IUPAC4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one
SMILESCC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1C
InChIInChI=1S/C15H16O4/c1-8-7-14(17)19-15-9(2)13(6-5-12(8)15)18-11(4)10(3)16/h5-7,11H,1-4H3
InChIKeyYBEQUFWXXUJPGI-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.77
Rot. Bonds3

About 4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one

4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one (PubChem CID 4914824) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one.

Molecular Properties

Compound Name4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one
PubChem CID4914824
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one
SMILESCC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1C
InChIInChI=1S/C15H16O4/c1-8-7-14(17)19-15-9(2)13(6-5-12(8)15)18-11(4)10(3)16/h5-7,11H,1-4H3
InChIKeyYBEQUFWXXUJPGI-UHFFFAOYSA-N
XLogP2.77
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium
CID 7599873
(2R)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7596637
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 4905099
(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide
CID 40634128
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 4906580
(4,8-dimethyl-2-oxochromen-7-yl) dihydrogen phosphate
CID 56839646
ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate
CID 4203795
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8563690
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(1-phenylethyl)acetamide
CID 18202496
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(2-methylpropylcarbamoyl)acetamide
CID 8563687
(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate
CID 7917092

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one?
The IUPAC name of 4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one (CID 4914824) is 4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one.
What is the SMILES notation for 4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one?
The canonical SMILES for 4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one is CC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1C.
What is the InChIKey of 4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one?
The InChIKey is YBEQUFWXXUJPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-8-7-14(17)19-15-9(2)13(6-5-12(8)15)18-11(4)10(3)16/h5-7,11H,1-4H3.
What are the key properties of 4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one?
4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one has a molecular weight of 260.29 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one is sourced from PubChem (CID 4914824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).