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

C22H22O6 — CID 22684490

IUPAC2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid
SMILESCc1ccc(Oc2coc3cc(OC(C(=O)O)C(C)C)ccc3c2=O)c(C)c1
InChIInChI=1S/C22H22O6/c1-12(2)21(22(24)25)27-15-6-7-16-18(10-15)26-11-19(20(16)23)28-17-8-5-13(3)9-14(17)4/h5-12,21H,1-4H3,(H,24,25)
InChIKeyCMMPKGGDONCLCC-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.69
Rot. Bonds6

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

2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid (PubChem CID 22684490) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid
PubChem CID22684490
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid
SMILESCc1ccc(Oc2coc3cc(OC(C(=O)O)C(C)C)ccc3c2=O)c(C)c1
InChIInChI=1S/C22H22O6/c1-12(2)21(22(24)25)27-15-6-7-16-18(10-15)26-11-19(20(16)23)28-17-8-5-13(3)9-14(17)4/h5-12,21H,1-4H3,(H,24,25)
InChIKeyCMMPKGGDONCLCC-UHFFFAOYSA-N
XLogP4.69
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20984150
2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid
CID 7745041
2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid
CID 20992793
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
CID 1181157
4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid
CID 20992382
2-(4-oxo-3-phenoxychromen-7-yl)oxy-2-phenylacetic acid
CID 20994413
[3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate
CID 1187119
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
ethyl (2R)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1184521
methyl 2-[3-(2-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3725199
butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3364539

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid?
The IUPAC name of 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid (CID 22684490) is 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid is Cc1ccc(Oc2coc3cc(OC(C(=O)O)C(C)C)ccc3c2=O)c(C)c1.
What is the InChIKey of 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid?
The InChIKey is CMMPKGGDONCLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-12(2)21(22(24)25)27-15-6-7-16-18(10-15)26-11-19(20(16)23)28-17-8-5-13(3)9-14(17)4/h5-12,21H,1-4H3,(H,24,25).
What are the key properties of 2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid?
2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid has a molecular weight of 382.41 g/mol, XLogP of 4.69, 6 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]oxy-3-methylbutanoic acid is sourced from PubChem (CID 22684490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).