2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid

C23H24O6 — CID 22681499

IUPAC2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1)C(=O)O
InChIInChI=1S/C23H24O6/c1-22(2,3)14-6-8-15(9-7-14)28-19-13-27-18-12-16(10-11-17(18)20(19)24)29-23(4,5)21(25)26/h6-13H,1-5H3,(H,25,26)
InChIKeyFYVYJWCSHFGIIJ-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.12
Rot. Bonds5

About 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid

2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid (PubChem CID 22681499) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid
PubChem CID22681499
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1)C(=O)O
InChIInChI=1S/C23H24O6/c1-22(2,3)14-6-8-15(9-7-14)28-19-13-27-18-12-16(10-11-17(18)20(19)24)29-23(4,5)21(25)26/h6-13H,1-5H3,(H,25,26)
InChIKeyFYVYJWCSHFGIIJ-UHFFFAOYSA-N
XLogP5.12
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid
CID 20984792
methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1033940
3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid
CID 22687629
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate
CID 2791400
3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20984150
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7895955
2-(4-oxo-3-phenoxychromen-7-yl)oxy-2-phenylacetic acid
CID 20994413
[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3342724
N-tert-butyl-2-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxyacetamide
CID 9372519
2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxyacetic acid
CID 7745073

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid (CID 22681499) is 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid is CC(C)(Oc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1)C(=O)O.
What is the InChIKey of 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid?
The InChIKey is FYVYJWCSHFGIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6/c1-22(2,3)14-6-8-15(9-7-14)28-19-13-27-18-12-16(10-11-17(18)20(19)24)29-23(4,5)21(25)26/h6-13H,1-5H3,(H,25,26).
What are the key properties of 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid?
2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid has a molecular weight of 396.44 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 22681499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).