3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid

C23H24O6 — CID 22687629

IUPAC3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid
SMILESCCC(C)(C)c1ccc(Oc2coc3cc(OCCC(=O)O)ccc3c2=O)cc1
InChIInChI=1S/C23H24O6/c1-4-23(2,3)15-5-7-16(8-6-15)29-20-14-28-19-13-17(27-12-11-21(24)25)9-10-18(19)22(20)26/h5-10,13-14H,4,11-12H2,1-3H3,(H,24,25)
InChIKeyMLOFUUFJMBSPAF-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.13
Rot. Bonds8

About 3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid

3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid (PubChem CID 22687629) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid
PubChem CID22687629
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid
SMILESCCC(C)(C)c1ccc(Oc2coc3cc(OCCC(=O)O)ccc3c2=O)cc1
InChIInChI=1S/C23H24O6/c1-4-23(2,3)15-5-7-16(8-6-15)29-20-14-28-19-13-17(27-12-11-21(24)25)9-10-18(19)22(20)26/h5-10,13-14H,4,11-12H2,1-3H3,(H,24,25)
InChIKeyMLOFUUFJMBSPAF-UHFFFAOYSA-N
XLogP5.13
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid
CID 22681346
5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7895955
3-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoic acid
CID 22682676
4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20990110
4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 22688043
methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1033940
4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid
CID 20992382
2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid
CID 22681499
2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxyacetic acid
CID 7745073
7-ethoxy-3-(4-methoxyphenoxy)chromen-4-one
CID 719937
3-(3,5-dimethylphenoxy)-7-ethoxychromen-4-one
CID 709023
N-tert-butyl-2-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxyacetamide
CID 9372519

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid?
The IUPAC name of 3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid (CID 22687629) is 3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid.
What is the SMILES notation for 3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid?
The canonical SMILES for 3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid is CCC(C)(C)c1ccc(Oc2coc3cc(OCCC(=O)O)ccc3c2=O)cc1.
What is the InChIKey of 3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid?
The InChIKey is MLOFUUFJMBSPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6/c1-4-23(2,3)15-5-7-16(8-6-15)29-20-14-28-19-13-17(27-12-11-21(24)25)9-10-18(19)22(20)26/h5-10,13-14H,4,11-12H2,1-3H3,(H,24,25).
What are the key properties of 3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid?
3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid has a molecular weight of 396.44 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid is sourced from PubChem (CID 22687629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).