4-methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione

C19H16O3 — CID 44583823

IUPAC4-methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione
SMILESCOC1=CC(c2ccccc2)C(=O)C(=O)C1c1ccccc1
InChIInChI=1S/C19H16O3/c1-22-16-12-15(13-8-4-2-5-9-13)18(20)19(21)17(16)14-10-6-3-7-11-14/h2-12,15,17H,1H3
InChIKeyAXYKUSLHKJFTSV-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.24
Rot. Bonds3

About 4-methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione

4-methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione (PubChem CID 44583823) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione.

Molecular Properties

Compound Name4-methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione
PubChem CID44583823
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name4-methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione
SMILESCOC1=CC(c2ccccc2)C(=O)C(=O)C1c1ccccc1
InChIInChI=1S/C19H16O3/c1-22-16-12-15(13-8-4-2-5-9-13)18(20)19(21)17(16)14-10-6-3-7-11-14/h2-12,15,17H,1H3
InChIKeyAXYKUSLHKJFTSV-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione?
The IUPAC name of 4-methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione (CID 44583823) is 4-methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione.
What is the SMILES notation for 4-methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione?
The canonical SMILES for 4-methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione is COC1=CC(c2ccccc2)C(=O)C(=O)C1c1ccccc1.
What is the InChIKey of 4-methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione?
The InChIKey is AXYKUSLHKJFTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c1-22-16-12-15(13-8-4-2-5-9-13)18(20)19(21)17(16)14-10-6-3-7-11-14/h2-12,15,17H,1H3.
What are the key properties of 4-methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione?
4-methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione has a molecular weight of 292.33 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione is sourced from PubChem (CID 44583823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).