3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid

C21H20O6 — CID 20984150

IUPAC3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
SMILESCc1ccc(Oc2coc3cc(OC(C(=O)O)C(C)C)ccc3c2=O)cc1
InChIInChI=1S/C21H20O6/c1-12(2)20(21(23)24)27-15-8-9-16-17(10-15)25-11-18(19(16)22)26-14-6-4-13(3)5-7-14/h4-12,20H,1-3H3,(H,23,24)
InChIKeyPOSFGAWNZZDXPA-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.38
Rot. Bonds6

About 3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid

3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid (PubChem CID 20984150) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
PubChem CID20984150
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
SMILESCc1ccc(Oc2coc3cc(OC(C(=O)O)C(C)C)ccc3c2=O)cc1
InChIInChI=1S/C21H20O6/c1-12(2)20(21(23)24)27-15-8-9-16-17(10-15)25-11-18(19(16)22)26-14-6-4-13(3)5-7-14/h4-12,20H,1-3H3,(H,23,24)
InChIKeyPOSFGAWNZZDXPA-UHFFFAOYSA-N
XLogP4.38
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid
CID 22684490
2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid
CID 20992793
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
2-(4-oxo-3-phenoxychromen-7-yl)oxy-2-phenylacetic acid
CID 20994413
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
CID 1181157
ethyl (2R)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1184521
5-[[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7138917
propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1182863
propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate
CID 4106290
3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid
CID 22681346
methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 984092

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid?
The IUPAC name of 3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid (CID 20984150) is 3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid?
The canonical SMILES for 3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid is Cc1ccc(Oc2coc3cc(OC(C(=O)O)C(C)C)ccc3c2=O)cc1.
What is the InChIKey of 3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid?
The InChIKey is POSFGAWNZZDXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-12(2)20(21(23)24)27-15-8-9-16-17(10-15)25-11-18(19(16)22)26-14-6-4-13(3)5-7-14/h4-12,20H,1-3H3,(H,23,24).
What are the key properties of 3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid?
3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid has a molecular weight of 368.39 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid is sourced from PubChem (CID 20984150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).