2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid

C15H16O5 — CID 725775

IUPAC2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
SMILESCCCc1c(C)c2ccc(OCC(=O)O)cc2oc1=O
InChIInChI=1S/C15H16O5/c1-3-4-12-9(2)11-6-5-10(19-8-14(16)17)7-13(11)20-15(12)18/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyLDOMDCHAPIYMIC-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.52
Rot. Bonds5

About 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid

2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid (PubChem CID 725775) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
PubChem CID725775
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
SMILESCCCc1c(C)c2ccc(OCC(=O)O)cc2oc1=O
InChIInChI=1S/C15H16O5/c1-3-4-12-9(2)11-6-5-10(19-8-14(16)17)7-13(11)20-15(12)18/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyLDOMDCHAPIYMIC-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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

2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid
CID 7061909
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
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 3340544
3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 135373412
3-ethyl-4-methyl-7-phenacyloxychromen-2-one
CID 879355
2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide
CID 904599
3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 2927077
(2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate
CID 7101778
(2S)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate
CID 7083970

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid?
The IUPAC name of 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid (CID 725775) is 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid.
What is the SMILES notation for 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid?
The canonical SMILES for 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid is CCCc1c(C)c2ccc(OCC(=O)O)cc2oc1=O.
What is the InChIKey of 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid?
The InChIKey is LDOMDCHAPIYMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-3-4-12-9(2)11-6-5-10(19-8-14(16)17)7-13(11)20-15(12)18/h5-7H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid?
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid has a molecular weight of 276.29 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid is sourced from PubChem (CID 725775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).