3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one

C16H20O3 — CID 4081676

IUPAC3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one
SMILESCCc1c(C)c2ccc(OCC(C)C)cc2oc1=O
InChIInChI=1S/C16H20O3/c1-5-13-11(4)14-7-6-12(18-9-10(2)3)8-15(14)19-16(13)17/h6-8,10H,5,9H2,1-4H3
InChIKeyXWLRGAAMQJCLEA-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.70
Rot. Bonds4

About 3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one

3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one (PubChem CID 4081676) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one.

Molecular Properties

Compound Name3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one
PubChem CID4081676
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one
SMILESCCc1c(C)c2ccc(OCC(C)C)cc2oc1=O
InChIInChI=1S/C16H20O3/c1-5-13-11(4)14-7-6-12(18-9-10(2)3)8-15(14)19-16(13)17/h6-8,10H,5,9H2,1-4H3
InChIKeyXWLRGAAMQJCLEA-UHFFFAOYSA-N
XLogP3.70
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one
CID 100818152
3-ethyl-4-methyl-7-phenacyloxychromen-2-one
CID 879355
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 3645981
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615
2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide
CID 904599
3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 1307332
3-ethyl-7-[2-hydroxy-3-[4-[(4-methylphenoxy)methyl]triazol-1-yl]propoxy]-4-methylchromen-2-one
CID 139224060
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate
CID 3706072
(2S)-2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate
CID 6922533
2-(3-ethyl-4-methyl-2-oxochromen-7-yl)oxy-N-(4-nitrophenyl)acetamide
CID 2924556
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 11148965

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one?
The IUPAC name of 3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one (CID 4081676) is 3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one.
What is the SMILES notation for 3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one?
The canonical SMILES for 3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one is CCc1c(C)c2ccc(OCC(C)C)cc2oc1=O.
What is the InChIKey of 3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one?
The InChIKey is XWLRGAAMQJCLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-5-13-11(4)14-7-6-12(18-9-10(2)3)8-15(14)19-16(13)17/h6-8,10H,5,9H2,1-4H3.
What are the key properties of 3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one?
3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one has a molecular weight of 260.33 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one is sourced from PubChem (CID 4081676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).