7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid

C21H20O7 — CID 13090982

IUPAC7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
SMILESCc1ccc(OCC(O)COc2ccc3c(=O)cc(C(=O)O)oc3c2)c(C)c1
InChIInChI=1S/C21H20O7/c1-12-3-6-18(13(2)7-12)27-11-14(22)10-26-15-4-5-16-17(23)9-20(21(24)25)28-19(16)8-15/h3-9,14,22H,10-11H2,1-2H3,(H,24,25)
InChIKeyFHPZTTBPHWXANF-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.93
Rot. Bonds7

About 7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid

7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid (PubChem CID 13090982) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
PubChem CID13090982
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
SMILESCc1ccc(OCC(O)COc2ccc3c(=O)cc(C(=O)O)oc3c2)c(C)c1
InChIInChI=1S/C21H20O7/c1-12-3-6-18(13(2)7-12)27-11-14(22)10-26-15-4-5-16-17(23)9-20(21(24)25)28-19(16)8-15/h3-9,14,22H,10-11H2,1-2H3,(H,24,25)
InChIKeyFHPZTTBPHWXANF-UHFFFAOYSA-N
XLogP2.93
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
CID 51380894
7-(carboxymethoxy)-4-oxochromene-2-carboxylic acid
CID 154157927
ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 54479874
7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid
CID 20516522
sodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 23662021
6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
sodium;5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 132968098
CID 53249579
CID 53249579
1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol
CID 112560473
[2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride
CID 11025597
1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 54176594

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid?
The IUPAC name of 7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid (CID 13090982) is 7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid is Cc1ccc(OCC(O)COc2ccc3c(=O)cc(C(=O)O)oc3c2)c(C)c1.
What is the InChIKey of 7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid?
The InChIKey is FHPZTTBPHWXANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-12-3-6-18(13(2)7-12)27-11-14(22)10-26-15-4-5-16-17(23)9-20(21(24)25)28-19(16)8-15/h3-9,14,22H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid?
7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid has a molecular weight of 384.38 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 13090982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).