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

C13H12O5 — CID 2787139

IUPAC2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
SMILESCc1cc(=O)oc2cc(OC(C)C(=O)O)ccc12
InChIInChI=1S/C13H12O5/c1-7-5-12(14)18-11-6-9(3-4-10(7)11)17-8(2)13(15)16/h3-6,8H,1-2H3,(H,15,16)
InChIKeyUDYRIQUHULSYII-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.95
Rot. Bonds3

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

2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid (PubChem CID 2787139) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid.

Molecular Properties

Compound Name2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
PubChem CID2787139
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
SMILESCc1cc(=O)oc2cc(OC(C)C(=O)O)ccc12
InChIInChI=1S/C13H12O5/c1-7-5-12(14)18-11-6-9(3-4-10(7)11)17-8(2)13(15)16/h3-6,8H,1-2H3,(H,15,16)
InChIKeyUDYRIQUHULSYII-UHFFFAOYSA-N
XLogP1.95
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.95
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

(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-(3-oxopentan-2-yloxy)chromen-2-one
CID 64866959
(2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid
CID 928635
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 855004
2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 23883278
2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetic acid
CID 728602
2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 5006942
(2R)-N-tert-butyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 734864
(2S)-N-carbamoyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 2108923
7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7967902
(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)oxypropanoic acid?
The IUPAC name of 2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid (CID 2787139) is 2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid.
What is the SMILES notation for 2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid?
The canonical SMILES for 2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid is Cc1cc(=O)oc2cc(OC(C)C(=O)O)ccc12.
What is the InChIKey of 2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid?
The InChIKey is UDYRIQUHULSYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-7-5-12(14)18-11-6-9(3-4-10(7)11)17-8(2)13(15)16/h3-6,8H,1-2H3,(H,15,16).
What are the key properties of 2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid?
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid has a molecular weight of 248.23 g/mol, XLogP of 1.95, 3 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)oxypropanoic acid is sourced from PubChem (CID 2787139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).