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

C26H24O7 — CID 7895955

IUPAC5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
SMILESCCC(C)(C)c1ccc(Oc2coc3cc(OCc4ccc(C(=O)O)o4)ccc3c2=O)cc1
InChIInChI=1S/C26H24O7/c1-4-26(2,3)16-5-7-17(8-6-16)32-23-15-31-22-13-18(9-11-20(22)24(23)27)30-14-19-10-12-21(33-19)25(28)29/h5-13,15H,4,14H2,1-3H3,(H,28,29)
InChIKeyGDKPDAUOQBDNFN-UHFFFAOYSA-N
MW448.47 g/mol
LogP6.14
Rot. Bonds8

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

5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid (PubChem CID 7895955) has the molecular formula C26H24O7 and a molecular weight of 448.47 g/mol. Its IUPAC name is 5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
PubChem CID7895955
Molecular FormulaC26H24O7
Molecular Weight448.47 g/mol
Exact Mass448.15
IUPAC Name5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
SMILESCCC(C)(C)c1ccc(Oc2coc3cc(OCc4ccc(C(=O)O)o4)ccc3c2=O)cc1
InChIInChI=1S/C26H24O7/c1-4-26(2,3)16-5-7-17(8-6-16)32-23-15-31-22-13-18(9-11-20(22)24(23)27)30-14-19-10-12-21(33-19)25(28)29/h5-13,15H,4,14H2,1-3H3,(H,28,29)
InChIKeyGDKPDAUOQBDNFN-UHFFFAOYSA-N
XLogP6.14
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7138917
5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7138893
3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid
CID 22687629
5-[[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138904
5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138884
5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138892
methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1033940
5-[[3-(2,5-dichlorophenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7895948
5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid
CID 705665
2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid
CID 22681499
7-[(4-fluorophenyl)methoxy]-3-(4-methoxyphenoxy)chromen-4-one
CID 1182864
butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 4574769

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid (CID 7895955) is 5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid is CCC(C)(C)c1ccc(Oc2coc3cc(OCc4ccc(C(=O)O)o4)ccc3c2=O)cc1.
What is the InChIKey of 5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid?
The InChIKey is GDKPDAUOQBDNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O7/c1-4-26(2,3)16-5-7-17(8-6-16)32-23-15-31-22-13-18(9-11-20(22)24(23)27)30-14-19-10-12-21(33-19)25(28)29/h5-13,15H,4,14H2,1-3H3,(H,28,29).
What are the key properties of 5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid?
5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid has a molecular weight of 448.47 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 7895955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).