2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione

C19H16O4 — CID 135004291

IUPAC2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione
SMILESCOC1(OC)C(=O)C(c2ccccc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H16O4/c1-22-19(23-2)17(20)15(13-9-5-3-6-10-13)16(18(19)21)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyXPAUJAZYDOQUHK-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.74
Rot. Bonds4

About 2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione

2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione (PubChem CID 135004291) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione
PubChem CID135004291
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione
SMILESCOC1(OC)C(=O)C(c2ccccc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H16O4/c1-22-19(23-2)17(20)15(13-9-5-3-6-10-13)16(18(19)21)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyXPAUJAZYDOQUHK-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione?
The IUPAC name of 2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione (CID 135004291) is 2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione?
The canonical SMILES for 2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione is COC1(OC)C(=O)C(c2ccccc2)=C(c2ccccc2)C1=O.
What is the InChIKey of 2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione?
The InChIKey is XPAUJAZYDOQUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-22-19(23-2)17(20)15(13-9-5-3-6-10-13)16(18(19)21)14-11-7-4-8-12-14/h3-12H,1-2H3.
What are the key properties of 2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione?
2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione has a molecular weight of 308.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 135004291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).