3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid

C24H12O13 — CID 150944657

IUPAC3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid
SMILESO=C(O)c1cccc(Oc2ccc3c(c2Oc2cccc(C(=O)O)c2C(=O)O)C(=O)OC3=O)c1C(=O)O
InChIInChI=1S/C24H12O13/c25-19(26)9-3-1-5-12(15(9)21(29)30)35-14-8-7-11-17(24(34)37-23(11)33)18(14)36-13-6-2-4-10(20(27)28)16(13)22(31)32/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyLIUDFPCUUYCYMN-UHFFFAOYSA-N
MW508.35 g/mol
LogP3.37
Rot. Bonds8

About 3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid

3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid (PubChem CID 150944657) has the molecular formula C24H12O13 and a molecular weight of 508.35 g/mol. Its IUPAC name is 3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid.

Molecular Properties

Compound Name3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid
PubChem CID150944657
Molecular FormulaC24H12O13
Molecular Weight508.35 g/mol
Exact Mass508.03
IUPAC Name3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid
SMILESO=C(O)c1cccc(Oc2ccc3c(c2Oc2cccc(C(=O)O)c2C(=O)O)C(=O)OC3=O)c1C(=O)O
InChIInChI=1S/C24H12O13/c25-19(26)9-3-1-5-12(15(9)21(29)30)35-14-8-7-11-17(24(34)37-23(11)33)18(14)36-13-6-2-4-10(20(27)28)16(13)22(31)32/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyLIUDFPCUUYCYMN-UHFFFAOYSA-N
XLogP3.37
TPSA211.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.35
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid
CID 154019436
2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid
CID 68804426
3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid
CID 22156364
4-[(1,3-dioxo-2-benzofuran-4-yl)oxy]-2-benzofuran-1,3-dione
CID 11012332
3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid
CID 166559177
8-[2-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 4303036
2-(2-carboxy-3-hydroxyphenoxy)-6-hydroxybenzoic acid
CID 18628402
2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid
CID 174868761
9-chloro-1,3-dioxobenzo[f][2]benzofuran-5-carboxylic acid
CID 54321987
3-(3-carboxy-2-phenylphenoxy)-2-phenylbenzoic acid
CID 142659865
4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid
CID 167171531
4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid
CID 88584873

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid?
The IUPAC name of 3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid (CID 150944657) is 3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid.
What is the SMILES notation for 3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid?
The canonical SMILES for 3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid is O=C(O)c1cccc(Oc2ccc3c(c2Oc2cccc(C(=O)O)c2C(=O)O)C(=O)OC3=O)c1C(=O)O.
What is the InChIKey of 3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid?
The InChIKey is LIUDFPCUUYCYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12O13/c25-19(26)9-3-1-5-12(15(9)21(29)30)35-14-8-7-11-17(24(34)37-23(11)33)18(14)36-13-6-2-4-10(20(27)28)16(13)22(31)32/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid?
3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid has a molecular weight of 508.35 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid is sourced from PubChem (CID 150944657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).