4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid

C22H22O6 — CID 20992382

IUPAC4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid
SMILESCc1cc(C)c(C)c(Oc2coc3cc(OCCCC(=O)O)ccc3c2=O)c1
InChIInChI=1S/C22H22O6/c1-13-9-14(2)15(3)18(10-13)28-20-12-27-19-11-16(6-7-17(19)22(20)25)26-8-4-5-21(23)24/h6-7,9-12H,4-5,8H2,1-3H3,(H,23,24)
InChIKeyFRZDLBSVBPOYDZ-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.75
Rot. Bonds7

About 4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid

4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid (PubChem CID 20992382) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is 4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid
PubChem CID20992382
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid
SMILESCc1cc(C)c(C)c(Oc2coc3cc(OCCCC(=O)O)ccc3c2=O)c1
InChIInChI=1S/C22H22O6/c1-13-9-14(2)15(3)18(10-13)28-20-12-27-19-11-16(6-7-17(19)22(20)25)26-8-4-5-21(23)24/h6-7,9-12H,4-5,8H2,1-3H3,(H,23,24)
InChIKeyFRZDLBSVBPOYDZ-UHFFFAOYSA-N
XLogP4.75
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.75
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

4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20990110
3-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoic acid
CID 22682676
N-benzyl-2-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxyacetamide
CID 1193132
4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 22688043
2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid
CID 7745041
3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid
CID 22681346
3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid
CID 22687629
3-(3,5-dimethylphenoxy)-7-ethoxychromen-4-one
CID 709023
6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid
CID 54129732
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
5-[[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7138917

Frequently Asked Questions

What is the IUPAC name of 4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid?
The IUPAC name of 4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid (CID 20992382) is 4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid.
What is the SMILES notation for 4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid?
The canonical SMILES for 4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid is Cc1cc(C)c(C)c(Oc2coc3cc(OCCCC(=O)O)ccc3c2=O)c1.
What is the InChIKey of 4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid?
The InChIKey is FRZDLBSVBPOYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-13-9-14(2)15(3)18(10-13)28-20-12-27-19-11-16(6-7-17(19)22(20)25)26-8-4-5-21(23)24/h6-7,9-12H,4-5,8H2,1-3H3,(H,23,24).
What are the key properties of 4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid?
4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid has a molecular weight of 382.41 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid is sourced from PubChem (CID 20992382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).