4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid

C21H20O6 — CID 20990110

IUPAC4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
SMILESCc1cc(C)cc(Oc2coc3cc(OCCCC(=O)O)ccc3c2=O)c1
InChIInChI=1S/C21H20O6/c1-13-8-14(2)10-16(9-13)27-19-12-26-18-11-15(5-6-17(18)21(19)24)25-7-3-4-20(22)23/h5-6,8-12H,3-4,7H2,1-2H3,(H,22,23)
InChIKeyMDKSXCATNKHQJI-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.45
Rot. Bonds7

About 4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid

4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid (PubChem CID 20990110) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
PubChem CID20990110
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
SMILESCc1cc(C)cc(Oc2coc3cc(OCCCC(=O)O)ccc3c2=O)c1
InChIInChI=1S/C21H20O6/c1-13-8-14(2)10-16(9-13)27-19-12-26-18-11-15(5-6-17(18)21(19)24)25-7-3-4-20(22)23/h5-6,8-12H,3-4,7H2,1-2H3,(H,22,23)
InChIKeyMDKSXCATNKHQJI-UHFFFAOYSA-N
XLogP4.45
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid
CID 20992382
3-(3,5-dimethylphenoxy)-7-ethoxychromen-4-one
CID 709023
3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid
CID 22681346
3-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoic acid
CID 22682676
4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 22688043
3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid
CID 22687629
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
CID 1181157
5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138884
2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid
CID 7745041
3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one
CID 4102579
butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3364539
3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride
CID 18590703

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid?
The IUPAC name of 4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid (CID 20990110) is 4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid.
What is the SMILES notation for 4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid?
The canonical SMILES for 4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid is Cc1cc(C)cc(Oc2coc3cc(OCCCC(=O)O)ccc3c2=O)c1.
What is the InChIKey of 4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid?
The InChIKey is MDKSXCATNKHQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-13-8-14(2)10-16(9-13)27-19-12-26-18-11-15(5-6-17(18)21(19)24)25-7-3-4-20(22)23/h5-6,8-12H,3-4,7H2,1-2H3,(H,22,23).
What are the key properties of 4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid?
4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid has a molecular weight of 368.39 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid is sourced from PubChem (CID 20990110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).