3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid

C21H20O6 — CID 22681346

IUPAC3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid
SMILESCC(C)c1ccc(Oc2coc3cc(OCCC(=O)O)ccc3c2=O)cc1
InChIInChI=1S/C21H20O6/c1-13(2)14-3-5-15(6-4-14)27-19-12-26-18-11-16(25-10-9-20(22)23)7-8-17(18)21(19)24/h3-8,11-13H,9-10H2,1-2H3,(H,22,23)
InChIKeyVTUDVNPUPDXLGP-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.56
Rot. Bonds7

About 3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid

3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid (PubChem CID 22681346) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid
PubChem CID22681346
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid
SMILESCC(C)c1ccc(Oc2coc3cc(OCCC(=O)O)ccc3c2=O)cc1
InChIInChI=1S/C21H20O6/c1-13(2)14-3-5-15(6-4-14)27-19-12-26-18-11-16(25-10-9-20(22)23)7-8-17(18)21(19)24/h3-8,11-13H,9-10H2,1-2H3,(H,22,23)
InChIKeyVTUDVNPUPDXLGP-UHFFFAOYSA-N
XLogP4.56
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 ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid
CID 22687629
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
4-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxybutanoic acid
CID 20992382
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 22688043
2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxyacetic acid
CID 7745073
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20984150
7-ethoxy-3-(4-methoxyphenoxy)chromen-4-one
CID 719937
methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 984092

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid?
The IUPAC name of 3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid (CID 22681346) is 3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid.
What is the SMILES notation for 3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid?
The canonical SMILES for 3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid is CC(C)c1ccc(Oc2coc3cc(OCCC(=O)O)ccc3c2=O)cc1.
What is the InChIKey of 3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid?
The InChIKey is VTUDVNPUPDXLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-13(2)14-3-5-15(6-4-14)27-19-12-26-18-11-16(25-10-9-20(22)23)7-8-17(18)21(19)24/h3-8,11-13H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid?
3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid has a molecular weight of 368.39 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid is sourced from PubChem (CID 22681346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).