4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one

C17H20O3 — CID 2183827

IUPAC4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one
SMILESC=C(C)COc1ccc2c(CCCC)cc(=O)oc2c1
InChIInChI=1S/C17H20O3/c1-4-5-6-13-9-17(18)20-16-10-14(7-8-15(13)16)19-11-12(2)3/h7-10H,2,4-6,11H2,1,3H3
InChIKeyAUIYZNKSKZVTIL-UHFFFAOYSA-N
MW272.34 g/mol
LogP4.09
Rot. Bonds6

About 4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one

4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one (PubChem CID 2183827) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one.

Molecular Properties

Compound Name4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one
PubChem CID2183827
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one
SMILESC=C(C)COc1ccc2c(CCCC)cc(=O)oc2c1
InChIInChI=1S/C17H20O3/c1-4-5-6-13-9-17(18)20-16-10-14(7-8-15(13)16)19-11-12(2)3/h7-10H,2,4-6,11H2,1,3H3
InChIKeyAUIYZNKSKZVTIL-UHFFFAOYSA-N
XLogP4.09
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(3-but-1-en-2-yloxypropoxy)-4-propylchromen-2-one
CID 88940715
7-(3-bromopropoxy)-4-heptylchromen-2-one
CID 132520048
butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
CID 40545622
7-(2-methylprop-2-enoxy)-4-phenylchromen-2-one
CID 701624
methyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate
CID 51703742
N-(2,6-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 2196142
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 7643484
3-(2-methylprop-2-enoxy)benzo[c]chromen-6-one
CID 721848
7-(3-oxobutan-2-yloxy)-4-propylchromen-2-one
CID 3729942
7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 701574
7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one
CID 40544845

Frequently Asked Questions

What is the IUPAC name of 4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one?
The IUPAC name of 4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one (CID 2183827) is 4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one.
What is the SMILES notation for 4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one?
The canonical SMILES for 4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one is C=C(C)COc1ccc2c(CCCC)cc(=O)oc2c1.
What is the InChIKey of 4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one?
The InChIKey is AUIYZNKSKZVTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-4-5-6-13-9-17(18)20-16-10-14(7-8-15(13)16)19-11-12(2)3/h7-10H,2,4-6,11H2,1,3H3.
What are the key properties of 4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one?
4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one has a molecular weight of 272.34 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one is sourced from PubChem (CID 2183827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).