4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one

C16H18O4 — CID 701525

IUPAC4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
SMILESCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(C)=O)c12
InChIInChI=1S/C16H18O4/c1-5-12-8-15(18)20-14-7-9(2)6-13(16(12)14)19-11(4)10(3)17/h6-8,11H,5H2,1-4H3/t11-/m0/s1
InChIKeyWBHWJTKSRIWMKN-NSHDSACASA-N
MW274.32 g/mol
LogP3.02
Rot. Bonds4

About 4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one

4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one (PubChem CID 701525) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
PubChem CID701525
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
SMILESCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(C)=O)c12
InChIInChI=1S/C16H18O4/c1-5-12-8-15(18)20-14-7-9(2)6-13(16(12)14)19-11(4)10(3)17/h6-8,11H,5H2,1-4H3/t11-/m0/s1
InChIKeyWBHWJTKSRIWMKN-NSHDSACASA-N
XLogP3.02
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 933118
5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171386494
N-(cyclopropylmethyl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-methylpropanamide
CID 171910404
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325275
5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171913046
acetic acid;5-[1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 172896491
methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 171913156
2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]propanoic acid
CID 3664519
4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
CID 171908164
2-[1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]piperidin-4-yl]-N,N-dimethylacetamide
CID 172655896
3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid
CID 71949437
methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 2945654

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one?
The IUPAC name of 4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one (CID 701525) is 4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one.
What is the SMILES notation for 4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one?
The canonical SMILES for 4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one is CCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(C)=O)c12.
What is the InChIKey of 4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one?
The InChIKey is WBHWJTKSRIWMKN-NSHDSACASA-N. The full InChI is InChI=1S/C16H18O4/c1-5-12-8-15(18)20-14-7-9(2)6-13(16(12)14)19-11(4)10(3)17/h6-8,11H,5H2,1-4H3/t11-/m0/s1.
What are the key properties of 4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one?
4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one has a molecular weight of 274.32 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one is sourced from PubChem (CID 701525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).