2-(5-benzyl-4,6-dioxocyclohexen-1-yl)indene-1,3-dione

C22H16O4 — CID 167404706

IUPAC2-(5-benzyl-4,6-dioxocyclohexen-1-yl)indene-1,3-dione
SMILESO=C1CC=C(C2C(=O)c3ccccc3C2=O)C(=O)C1Cc1ccccc1
InChIInChI=1S/C22H16O4/c23-18-11-10-16(20(24)17(18)12-13-6-2-1-3-7-13)19-21(25)14-8-4-5-9-15(14)22(19)26/h1-10,17,19H,11-12H2
InChIKeyRJUUHMXTVSSNAO-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.01
Rot. Bonds3

About 2-(5-benzyl-4,6-dioxocyclohexen-1-yl)indene-1,3-dione

2-(5-benzyl-4,6-dioxocyclohexen-1-yl)indene-1,3-dione (PubChem CID 167404706) has the molecular formula C22H16O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-(5-benzyl-4,6-dioxocyclohexen-1-yl)indene-1,3-dione.

Molecular Properties

Compound Name2-(5-benzyl-4,6-dioxocyclohexen-1-yl)indene-1,3-dione
PubChem CID167404706
Molecular FormulaC22H16O4
Molecular Weight344.37 g/mol
Exact Mass344.10
IUPAC Name2-(5-benzyl-4,6-dioxocyclohexen-1-yl)indene-1,3-dione
SMILESO=C1CC=C(C2C(=O)c3ccccc3C2=O)C(=O)C1Cc1ccccc1
InChIInChI=1S/C22H16O4/c23-18-11-10-16(20(24)17(18)12-13-6-2-1-3-7-13)19-21(25)14-8-4-5-9-15(14)22(19)26/h1-10,17,19H,11-12H2
InChIKeyRJUUHMXTVSSNAO-UHFFFAOYSA-N
XLogP3.01
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

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2-benzyl-2-deuterio-3,4-dihydronaphthalen-1-one
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(5R)-5-benzylpyrrolidin-2-one
CID 740530
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CID 555859
2-benzyl-2,3-dihydrochromen-4-one
CID 14773508
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8-phenylbicyclo[4.2.0]octa-1,3,5-trien-7-one
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CID 21353540

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-4,6-dioxocyclohexen-1-yl)indene-1,3-dione?
The IUPAC name of 2-(5-benzyl-4,6-dioxocyclohexen-1-yl)indene-1,3-dione (CID 167404706) is 2-(5-benzyl-4,6-dioxocyclohexen-1-yl)indene-1,3-dione.
What is the SMILES notation for 2-(5-benzyl-4,6-dioxocyclohexen-1-yl)indene-1,3-dione?
The canonical SMILES for 2-(5-benzyl-4,6-dioxocyclohexen-1-yl)indene-1,3-dione is O=C1CC=C(C2C(=O)c3ccccc3C2=O)C(=O)C1Cc1ccccc1.
What is the InChIKey of 2-(5-benzyl-4,6-dioxocyclohexen-1-yl)indene-1,3-dione?
The InChIKey is RJUUHMXTVSSNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O4/c23-18-11-10-16(20(24)17(18)12-13-6-2-1-3-7-13)19-21(25)14-8-4-5-9-15(14)22(19)26/h1-10,17,19H,11-12H2.
What are the key properties of 2-(5-benzyl-4,6-dioxocyclohexen-1-yl)indene-1,3-dione?
2-(5-benzyl-4,6-dioxocyclohexen-1-yl)indene-1,3-dione has a molecular weight of 344.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-4,6-dioxocyclohexen-1-yl)indene-1,3-dione is sourced from PubChem (CID 167404706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).