5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid

C22H16O7 — CID 7138893

IUPAC5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
SMILESCc1cccc(Oc2coc3cc(OCc4ccc(C(=O)O)o4)ccc3c2=O)c1
InChIInChI=1S/C22H16O7/c1-13-3-2-4-15(9-13)28-20-12-27-19-10-14(5-7-17(19)21(20)23)26-11-16-6-8-18(29-16)22(24)25/h2-10,12H,11H2,1H3,(H,24,25)
InChIKeyQVTOHJSZCDBBJU-UHFFFAOYSA-N
MW392.36 g/mol
LogP4.76
Rot. Bonds6

About 5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid

5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid (PubChem CID 7138893) has the molecular formula C22H16O7 and a molecular weight of 392.36 g/mol. Its IUPAC name is 5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
PubChem CID7138893
Molecular FormulaC22H16O7
Molecular Weight392.36 g/mol
Exact Mass392.09
IUPAC Name5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
SMILESCc1cccc(Oc2coc3cc(OCc4ccc(C(=O)O)o4)ccc3c2=O)c1
InChIInChI=1S/C22H16O7/c1-13-3-2-4-15(9-13)28-20-12-27-19-10-14(5-7-17(19)21(20)23)26-11-16-6-8-18(29-16)22(24)25/h2-10,12H,11H2,1H3,(H,24,25)
InChIKeyQVTOHJSZCDBBJU-UHFFFAOYSA-N
XLogP4.76
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138892
5-[[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7138917
5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138884
5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7895955
5-[[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138904
3-(4-methoxyphenoxy)-7-[(3-methylphenyl)methoxy]chromen-4-one
CID 1033895
7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride
CID 16875696
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate
CID 5069692
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
CID 1182982
5-[[3-(2,5-dichlorophenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7895948
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 1182984
N-hydroxy-4-[[3-(3-methoxyphenoxy)-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide
CID 163121299

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid (CID 7138893) is 5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid is Cc1cccc(Oc2coc3cc(OCc4ccc(C(=O)O)o4)ccc3c2=O)c1.
What is the InChIKey of 5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid?
The InChIKey is QVTOHJSZCDBBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O7/c1-13-3-2-4-15(9-13)28-20-12-27-19-10-14(5-7-17(19)21(20)23)26-11-16-6-8-18(29-16)22(24)25/h2-10,12H,11H2,1H3,(H,24,25).
What are the key properties of 5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid?
5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid has a molecular weight of 392.36 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 7138893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).