2-acetyl-5-(2-acetyl-1,3-dioxoinden-5-yl)indene-1,3-dione

C22H14O6 — CID 163236892

IUPAC2-acetyl-5-(2-acetyl-1,3-dioxoinden-5-yl)indene-1,3-dione
SMILESCC(=O)C1C(=O)c2ccc(-c3ccc4c(c3)C(=O)C(C(C)=O)C4=O)cc2C1=O
InChIInChI=1S/C22H14O6/c1-9(23)17-19(25)13-5-3-11(7-15(13)21(17)27)12-4-6-14-16(8-12)22(28)18(10(2)24)20(14)26/h3-8,17-18H,1-2H3
InChIKeyNJGLZAUOQUMZRB-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.52
Rot. Bonds3

About 2-acetyl-5-(2-acetyl-1,3-dioxoinden-5-yl)indene-1,3-dione

2-acetyl-5-(2-acetyl-1,3-dioxoinden-5-yl)indene-1,3-dione (PubChem CID 163236892) has the molecular formula C22H14O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-acetyl-5-(2-acetyl-1,3-dioxoinden-5-yl)indene-1,3-dione.

Molecular Properties

Compound Name2-acetyl-5-(2-acetyl-1,3-dioxoinden-5-yl)indene-1,3-dione
PubChem CID163236892
Molecular FormulaC22H14O6
Molecular Weight374.35 g/mol
Exact Mass374.08
IUPAC Name2-acetyl-5-(2-acetyl-1,3-dioxoinden-5-yl)indene-1,3-dione
SMILESCC(=O)C1C(=O)c2ccc(-c3ccc4c(c3)C(=O)C(C(C)=O)C4=O)cc2C1=O
InChIInChI=1S/C22H14O6/c1-9(23)17-19(25)13-5-3-11(7-15(13)21(17)27)12-4-6-14-16(8-12)22(28)18(10(2)24)20(14)26/h3-8,17-18H,1-2H3
InChIKeyNJGLZAUOQUMZRB-UHFFFAOYSA-N
XLogP2.52
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-acetyl-5-(2-acetyl-1,3-dioxoinden-5-yl)indene-1,3-dione?
The IUPAC name of 2-acetyl-5-(2-acetyl-1,3-dioxoinden-5-yl)indene-1,3-dione (CID 163236892) is 2-acetyl-5-(2-acetyl-1,3-dioxoinden-5-yl)indene-1,3-dione.
What is the SMILES notation for 2-acetyl-5-(2-acetyl-1,3-dioxoinden-5-yl)indene-1,3-dione?
The canonical SMILES for 2-acetyl-5-(2-acetyl-1,3-dioxoinden-5-yl)indene-1,3-dione is CC(=O)C1C(=O)c2ccc(-c3ccc4c(c3)C(=O)C(C(C)=O)C4=O)cc2C1=O.
What is the InChIKey of 2-acetyl-5-(2-acetyl-1,3-dioxoinden-5-yl)indene-1,3-dione?
The InChIKey is NJGLZAUOQUMZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O6/c1-9(23)17-19(25)13-5-3-11(7-15(13)21(17)27)12-4-6-14-16(8-12)22(28)18(10(2)24)20(14)26/h3-8,17-18H,1-2H3.
What are the key properties of 2-acetyl-5-(2-acetyl-1,3-dioxoinden-5-yl)indene-1,3-dione?
2-acetyl-5-(2-acetyl-1,3-dioxoinden-5-yl)indene-1,3-dione has a molecular weight of 374.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-(2-acetyl-1,3-dioxoinden-5-yl)indene-1,3-dione is sourced from PubChem (CID 163236892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).