7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one

C17H20O4 — CID 933118

IUPAC7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(C)=O)c12
InChIInChI=1S/C17H20O4/c1-5-6-13-9-16(19)21-15-8-10(2)7-14(17(13)15)20-12(4)11(3)18/h7-9,12H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyGBKJMLHHGHBNKW-LBPRGKRZSA-N
MW288.34 g/mol
LogP3.41
Rot. Bonds5

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

7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one (PubChem CID 933118) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one.

Molecular Properties

Compound Name7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
PubChem CID933118
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(C)=O)c12
InChIInChI=1S/C17H20O4/c1-5-6-13-9-16(19)21-15-8-10(2)7-14(17(13)15)20-12(4)11(3)18/h7-9,12H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyGBKJMLHHGHBNKW-LBPRGKRZSA-N
XLogP3.41
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.41
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

4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 701525
2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]propanoic acid
CID 3664519
3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid
CID 71949437
N-(2-hydroxy-2-phenylethyl)-2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanamide
CID 4911162
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetic acid
CID 662287
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325275
7-hydroxy-5-(3-methylbut-3-en-2-yloxy)-4-propylchromen-2-one
CID 154723125
5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171386494
7-(3-oxobutan-2-yloxy)-4-propylchromen-2-one
CID 3729942
7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 701574
ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate
CID 982342
N-(cyclopropylmethyl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-methylpropanamide
CID 171910404

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one?
The IUPAC name of 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one (CID 933118) is 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one.
What is the SMILES notation for 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one?
The canonical SMILES for 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one is CCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(C)=O)c12.
What is the InChIKey of 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one?
The InChIKey is GBKJMLHHGHBNKW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20O4/c1-5-6-13-9-16(19)21-15-8-10(2)7-14(17(13)15)20-12(4)11(3)18/h7-9,12H,5-6H2,1-4H3/t12-/m0/s1.
What are the key properties of 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one?
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one has a molecular weight of 288.34 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one is sourced from PubChem (CID 933118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).