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

C23H24O6 — CID 22688043

IUPAC4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
SMILESCC(C)(C)c1ccccc1Oc1coc2cc(OCCCC(=O)O)ccc2c1=O
InChIInChI=1S/C23H24O6/c1-23(2,3)17-7-4-5-8-18(17)29-20-14-28-19-13-15(10-11-16(19)22(20)26)27-12-6-9-21(24)25/h4-5,7-8,10-11,13-14H,6,9,12H2,1-3H3,(H,24,25)
InChIKeyRKSRHIJOGGXXHJ-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.13
Rot. Bonds7

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

4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid (PubChem CID 22688043) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
PubChem CID22688043
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
SMILESCC(C)(C)c1ccccc1Oc1coc2cc(OCCCC(=O)O)ccc2c1=O
InChIInChI=1S/C23H24O6/c1-23(2,3)17-7-4-5-8-18(17)29-20-14-28-19-13-15(10-11-16(19)22(20)26)27-12-6-9-21(24)25/h4-5,7-8,10-11,13-14H,6,9,12H2,1-3H3,(H,24,25)
InChIKeyRKSRHIJOGGXXHJ-UHFFFAOYSA-N
XLogP5.13
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid
CID 20992382
3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid
CID 22687629
3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid
CID 22681346
6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid
CID 54129732
2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxyacetic acid
CID 7745073
3-(2-ethoxyphenoxy)-7-(2-methylprop-2-enoxy)chromen-4-one
CID 984812
3-(2-chlorophenoxy)-7-(2-phenylethoxy)chromen-4-one
CID 1188451
2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid
CID 7745041
methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1033940
2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetamide
CID 2001934

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid?
The IUPAC name of 4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid (CID 22688043) is 4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid.
What is the SMILES notation for 4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid?
The canonical SMILES for 4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid is CC(C)(C)c1ccccc1Oc1coc2cc(OCCCC(=O)O)ccc2c1=O.
What is the InChIKey of 4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid?
The InChIKey is RKSRHIJOGGXXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6/c1-23(2,3)17-7-4-5-8-18(17)29-20-14-28-19-13-15(10-11-16(19)22(20)26)27-12-6-9-21(24)25/h4-5,7-8,10-11,13-14H,6,9,12H2,1-3H3,(H,24,25).
What are the key properties of 4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid?
4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid has a molecular weight of 396.44 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid is sourced from PubChem (CID 22688043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).