2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid

C14H14O5 — CID 5006942

IUPAC2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid
SMILESCCC(Oc1ccc2c(C)cc(=O)oc2c1)C(=O)O
InChIInChI=1S/C14H14O5/c1-3-11(14(16)17)18-9-4-5-10-8(2)6-13(15)19-12(10)7-9/h4-7,11H,3H2,1-2H3,(H,16,17)
InChIKeyRGORARZXBKGDQI-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.34
Rot. Bonds4

About 2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid

2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid (PubChem CID 5006942) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid.

Molecular Properties

Compound Name2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid
PubChem CID5006942
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid
SMILESCCC(Oc1ccc2c(C)cc(=O)oc2c1)C(=O)O
InChIInChI=1S/C14H14O5/c1-3-11(14(16)17)18-9-4-5-10-8(2)6-13(15)19-12(10)7-9/h4-7,11H,3H2,1-2H3,(H,16,17)
InChIKeyRGORARZXBKGDQI-UHFFFAOYSA-N
XLogP2.34
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.34
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

4-methyl-7-[(2R)-1-oxo-1-phenylbutan-2-yl]oxychromen-2-one
CID 907685
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
4-methyl-7-(3-oxopentan-2-yloxy)chromen-2-one
CID 64866959
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 855004
7-benzhydryloxy-4-methylchromen-2-one
CID 59603173
(2R)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
CID 928071
(2S)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
CID 7299769
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 23883278
7-(2-fluoro-1-phenylethoxy)-4-methylchromen-2-one
CID 164804491
2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetic acid
CID 728602
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid?
The IUPAC name of 2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid (CID 5006942) is 2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid.
What is the SMILES notation for 2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid?
The canonical SMILES for 2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid is CCC(Oc1ccc2c(C)cc(=O)oc2c1)C(=O)O.
What is the InChIKey of 2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid?
The InChIKey is RGORARZXBKGDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-3-11(14(16)17)18-9-4-5-10-8(2)6-13(15)19-12(10)7-9/h4-7,11H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid?
2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid has a molecular weight of 262.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid is sourced from PubChem (CID 5006942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).