4-[2-(2-hydroxy-1,3-dioxoinden-2-yl)acetyl]benzoic acid

C18H12O6 — CID 3054052

IUPAC4-[2-(2-hydroxy-1,3-dioxoinden-2-yl)acetyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)CC2(O)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H12O6/c19-14(10-5-7-11(8-6-10)17(22)23)9-18(24)15(20)12-3-1-2-4-13(12)16(18)21/h1-8,24H,9H2,(H,22,23)
InChIKeyMQPFXKJTQVRYIX-UHFFFAOYSA-N
MW324.29 g/mol
LogP1.77
Rot. Bonds4

About 4-[2-(2-hydroxy-1,3-dioxoinden-2-yl)acetyl]benzoic acid

4-[2-(2-hydroxy-1,3-dioxoinden-2-yl)acetyl]benzoic acid (PubChem CID 3054052) has the molecular formula C18H12O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is 4-[2-(2-hydroxy-1,3-dioxoinden-2-yl)acetyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-hydroxy-1,3-dioxoinden-2-yl)acetyl]benzoic acid
PubChem CID3054052
Molecular FormulaC18H12O6
Molecular Weight324.29 g/mol
Exact Mass324.06
IUPAC Name4-[2-(2-hydroxy-1,3-dioxoinden-2-yl)acetyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)CC2(O)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H12O6/c19-14(10-5-7-11(8-6-10)17(22)23)9-18(24)15(20)12-3-1-2-4-13(12)16(18)21/h1-8,24H,9H2,(H,22,23)
InChIKeyMQPFXKJTQVRYIX-UHFFFAOYSA-N
XLogP1.77
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxy-1,3-dioxoinden-2-yl)acetyl]benzoic acid?
The IUPAC name of 4-[2-(2-hydroxy-1,3-dioxoinden-2-yl)acetyl]benzoic acid (CID 3054052) is 4-[2-(2-hydroxy-1,3-dioxoinden-2-yl)acetyl]benzoic acid.
What is the SMILES notation for 4-[2-(2-hydroxy-1,3-dioxoinden-2-yl)acetyl]benzoic acid?
The canonical SMILES for 4-[2-(2-hydroxy-1,3-dioxoinden-2-yl)acetyl]benzoic acid is O=C(O)c1ccc(C(=O)CC2(O)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[2-(2-hydroxy-1,3-dioxoinden-2-yl)acetyl]benzoic acid?
The InChIKey is MQPFXKJTQVRYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O6/c19-14(10-5-7-11(8-6-10)17(22)23)9-18(24)15(20)12-3-1-2-4-13(12)16(18)21/h1-8,24H,9H2,(H,22,23).
What are the key properties of 4-[2-(2-hydroxy-1,3-dioxoinden-2-yl)acetyl]benzoic acid?
4-[2-(2-hydroxy-1,3-dioxoinden-2-yl)acetyl]benzoic acid has a molecular weight of 324.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxy-1,3-dioxoinden-2-yl)acetyl]benzoic acid is sourced from PubChem (CID 3054052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).