2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid

C19H16O6 — CID 7745041

IUPAC2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid
SMILESCc1ccc(Oc2coc3cc(OCC(=O)O)ccc3c2=O)c(C)c1
InChIInChI=1S/C19H16O6/c1-11-3-6-15(12(2)7-11)25-17-9-24-16-8-13(23-10-18(20)21)4-5-14(16)19(17)22/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyJOEFXKXMFZLGKF-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.67
Rot. Bonds5

About 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid

2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid (PubChem CID 7745041) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid
PubChem CID7745041
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid
SMILESCc1ccc(Oc2coc3cc(OCC(=O)O)ccc3c2=O)c(C)c1
InChIInChI=1S/C19H16O6/c1-11-3-6-15(12(2)7-11)25-17-9-24-16-8-13(23-10-18(20)21)4-5-14(16)19(17)22/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyJOEFXKXMFZLGKF-UHFFFAOYSA-N
XLogP3.67
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid
CID 22684490
2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxyacetic acid
CID 7745073
4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid
CID 20992382
N-benzyl-2-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxyacetamide
CID 1193132
4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20990110
2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid
CID 7139404
3-(3,5-dimethylphenoxy)-7-ethoxychromen-4-one
CID 709023
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
5-[[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7138917
3-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoic acid
CID 22682676
3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20984150
methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1033940

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid?
The IUPAC name of 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid (CID 7745041) is 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid?
The canonical SMILES for 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid is Cc1ccc(Oc2coc3cc(OCC(=O)O)ccc3c2=O)c(C)c1.
What is the InChIKey of 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid?
The InChIKey is JOEFXKXMFZLGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-11-3-6-15(12(2)7-11)25-17-9-24-16-8-13(23-10-18(20)21)4-5-14(16)19(17)22/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid?
2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid has a molecular weight of 340.33 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid is sourced from PubChem (CID 7745041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).