2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid

C15H16O5 — CID 166964172

IUPAC2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid
SMILESCC(C)Cc1cc(=O)oc2cc(OCC(=O)O)ccc12
InChIInChI=1S/C15H16O5/c1-9(2)5-10-6-15(18)20-13-7-11(3-4-12(10)13)19-8-14(16)17/h3-4,6-7,9H,5,8H2,1-2H3,(H,16,17)
InChIKeyXOZUABLTLODGKV-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.45
Rot. Bonds5

About 2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid

2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid (PubChem CID 166964172) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid
PubChem CID166964172
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid
SMILESCC(C)Cc1cc(=O)oc2cc(OCC(=O)O)ccc12
InChIInChI=1S/C15H16O5/c1-9(2)5-10-6-15(18)20-13-7-11(3-4-12(10)13)19-8-14(16)17/h3-4,6-7,9H,5,8H2,1-2H3,(H,16,17)
InChIKeyXOZUABLTLODGKV-UHFFFAOYSA-N
XLogP2.45
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-butan-2-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
CID 7699693
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-methylbutyl)acetamide
CID 7699702
2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid
CID 90350628
3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid
CID 3716329
7-(carboxymethoxy)-4-oxochromene-2-carboxylic acid
CID 154157927
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2695560
3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid
CID 71950990
butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
CID 40545622
(2R)-2-[[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]acetyl]amino]propanoic acid
CID 51808687
N-[(2S)-5-methylhexan-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 7688955
7-(dimethylamino)-4-(2-methylpropyl)chromen-2-one
CID 88684463
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid?
The IUPAC name of 2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid (CID 166964172) is 2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid?
The canonical SMILES for 2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid is CC(C)Cc1cc(=O)oc2cc(OCC(=O)O)ccc12.
What is the InChIKey of 2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid?
The InChIKey is XOZUABLTLODGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-9(2)5-10-6-15(18)20-13-7-11(3-4-12(10)13)19-8-14(16)17/h3-4,6-7,9H,5,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid?
2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid has a molecular weight of 276.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid is sourced from PubChem (CID 166964172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).