2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid

C22H22O6 — CID 20992793

IUPAC2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid
SMILESCCc1ccccc1Oc1coc2cc(OC(C(=O)O)C(C)C)ccc2c1=O
InChIInChI=1S/C22H22O6/c1-4-14-7-5-6-8-17(14)28-19-12-26-18-11-15(9-10-16(18)20(19)23)27-21(13(2)3)22(24)25/h5-13,21H,4H2,1-3H3,(H,24,25)
InChIKeyUGVJBXSVPOSGIK-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.64
Rot. Bonds7

About 2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid

2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid (PubChem CID 20992793) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid
PubChem CID20992793
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid
SMILESCCc1ccccc1Oc1coc2cc(OC(C(=O)O)C(C)C)ccc2c1=O
InChIInChI=1S/C22H22O6/c1-4-14-7-5-6-8-17(14)28-19-12-26-18-11-15(9-10-16(18)20(19)23)27-21(13(2)3)22(24)25/h5-13,21H,4H2,1-3H3,(H,24,25)
InChIKeyUGVJBXSVPOSGIK-UHFFFAOYSA-N
XLogP4.64
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 ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20984150
2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid
CID 22684490
[3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5054256
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
methyl 2-[3-(2-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3725199
propyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 2790895
2-(4-oxo-3-phenoxychromen-7-yl)oxy-2-phenylacetic acid
CID 20994413
3-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoic acid
CID 22682676
propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate
CID 4106290
2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate
CID 4109829
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
ethyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxypropanoate
CID 2790491

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid?
The IUPAC name of 2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid (CID 20992793) is 2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid is CCc1ccccc1Oc1coc2cc(OC(C(=O)O)C(C)C)ccc2c1=O.
What is the InChIKey of 2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid?
The InChIKey is UGVJBXSVPOSGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-4-14-7-5-6-8-17(14)28-19-12-26-18-11-15(9-10-16(18)20(19)23)27-21(13(2)3)22(24)25/h5-13,21H,4H2,1-3H3,(H,24,25).
What are the key properties of 2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid?
2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid has a molecular weight of 382.41 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid is sourced from PubChem (CID 20992793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).