4-[[7a-(3,4-dicarboxyphenoxy)-1,3-dioxo-3aH-2-benzofuran-4-yl]oxy]phthalic acid

C24H14O13 — CID 141143576

IUPAC4-[[7a-(3,4-dicarboxyphenoxy)-1,3-dioxo-3aH-2-benzofuran-4-yl]oxy]phthalic acid
SMILESO=C(O)c1ccc(OC2=CC=CC3(Oc4ccc(C(=O)O)c(C(=O)O)c4)C(=O)OC(=O)C23)cc1C(=O)O
InChIInChI=1S/C24H14O13/c25-18(26)12-5-3-10(8-14(12)20(29)30)35-16-2-1-7-24(17(16)22(33)36-23(24)34)37-11-4-6-13(19(27)28)15(9-11)21(31)32/h1-9,17H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyMQJUIYIQEUTKRS-UHFFFAOYSA-N
MW510.36 g/mol
LogP1.83
Rot. Bonds8

About 4-[[7a-(3,4-dicarboxyphenoxy)-1,3-dioxo-3aH-2-benzofuran-4-yl]oxy]phthalic acid

4-[[7a-(3,4-dicarboxyphenoxy)-1,3-dioxo-3aH-2-benzofuran-4-yl]oxy]phthalic acid (PubChem CID 141143576) has the molecular formula C24H14O13 and a molecular weight of 510.36 g/mol. Its IUPAC name is 4-[[7a-(3,4-dicarboxyphenoxy)-1,3-dioxo-3aH-2-benzofuran-4-yl]oxy]phthalic acid.

Molecular Properties

Compound Name4-[[7a-(3,4-dicarboxyphenoxy)-1,3-dioxo-3aH-2-benzofuran-4-yl]oxy]phthalic acid
PubChem CID141143576
Molecular FormulaC24H14O13
Molecular Weight510.36 g/mol
Exact Mass510.04
IUPAC Name4-[[7a-(3,4-dicarboxyphenoxy)-1,3-dioxo-3aH-2-benzofuran-4-yl]oxy]phthalic acid
SMILESO=C(O)c1ccc(OC2=CC=CC3(Oc4ccc(C(=O)O)c(C(=O)O)c4)C(=O)OC(=O)C23)cc1C(=O)O
InChIInChI=1S/C24H14O13/c25-18(26)12-5-3-10(8-14(12)20(29)30)35-16-2-1-7-24(17(16)22(33)36-23(24)34)37-11-4-6-13(19(27)28)15(9-11)21(31)32/h1-9,17H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyMQJUIYIQEUTKRS-UHFFFAOYSA-N
XLogP1.83
TPSA211.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.36
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid
CID 67507253
4-[4-[3-[4-(3,4-dicarboxyphenoxy)phenyl]-2,11-dioxo-oxacycloundec-3-yl]phenoxy]phthalic acid
CID 150625871
4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid
CID 122207296
4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid
CID 67507107
4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid
CID 67343205
4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid
CID 67506832
4-cyanatophthalic acid
CID 139964459
4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid
CID 67379167
4-(4-carboxy-3-trimethylsilylphenoxy)-2-trimethylsilylbenzoic acid
CID 19914120
4-[1-(3,4-dicarboxyphenoxy)-6-(1,2,2,3,3,3-hexafluoropropyl)cyclohexa-2,4-dien-1-yl]oxyphthalic acid
CID 89052914
4-(hydroxymethoxy)phthalic acid
CID 59987177
4-boronooxyphthalic acid
CID 142763487

Frequently Asked Questions

What is the IUPAC name of 4-[[7a-(3,4-dicarboxyphenoxy)-1,3-dioxo-3aH-2-benzofuran-4-yl]oxy]phthalic acid?
The IUPAC name of 4-[[7a-(3,4-dicarboxyphenoxy)-1,3-dioxo-3aH-2-benzofuran-4-yl]oxy]phthalic acid (CID 141143576) is 4-[[7a-(3,4-dicarboxyphenoxy)-1,3-dioxo-3aH-2-benzofuran-4-yl]oxy]phthalic acid.
What is the SMILES notation for 4-[[7a-(3,4-dicarboxyphenoxy)-1,3-dioxo-3aH-2-benzofuran-4-yl]oxy]phthalic acid?
The canonical SMILES for 4-[[7a-(3,4-dicarboxyphenoxy)-1,3-dioxo-3aH-2-benzofuran-4-yl]oxy]phthalic acid is O=C(O)c1ccc(OC2=CC=CC3(Oc4ccc(C(=O)O)c(C(=O)O)c4)C(=O)OC(=O)C23)cc1C(=O)O.
What is the InChIKey of 4-[[7a-(3,4-dicarboxyphenoxy)-1,3-dioxo-3aH-2-benzofuran-4-yl]oxy]phthalic acid?
The InChIKey is MQJUIYIQEUTKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O13/c25-18(26)12-5-3-10(8-14(12)20(29)30)35-16-2-1-7-24(17(16)22(33)36-23(24)34)37-11-4-6-13(19(27)28)15(9-11)21(31)32/h1-9,17H,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 4-[[7a-(3,4-dicarboxyphenoxy)-1,3-dioxo-3aH-2-benzofuran-4-yl]oxy]phthalic acid?
4-[[7a-(3,4-dicarboxyphenoxy)-1,3-dioxo-3aH-2-benzofuran-4-yl]oxy]phthalic acid has a molecular weight of 510.36 g/mol, XLogP of 1.83, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7a-(3,4-dicarboxyphenoxy)-1,3-dioxo-3aH-2-benzofuran-4-yl]oxy]phthalic acid is sourced from PubChem (CID 141143576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).