5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H18Br2O4 — CID 3947567

IUPAC5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(Cc2cccc(Br)c2)(Cc2cccc(Br)c2)C(=O)O1
InChIInChI=1S/C20H18Br2O4/c1-19(2)25-17(23)20(18(24)26-19,11-13-5-3-7-15(21)9-13)12-14-6-4-8-16(22)10-14/h3-10H,11-12H2,1-2H3
InChIKeySKHZOIPGUGTWBE-UHFFFAOYSA-N
MW482.17 g/mol
LogP4.82
Rot. Bonds4

About 5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 3947567) has the molecular formula C20H18Br2O4 and a molecular weight of 482.17 g/mol. Its IUPAC name is 5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID3947567
Molecular FormulaC20H18Br2O4
Molecular Weight482.17 g/mol
Exact Mass479.96
IUPAC Name5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(Cc2cccc(Br)c2)(Cc2cccc(Br)c2)C(=O)O1
InChIInChI=1S/C20H18Br2O4/c1-19(2)25-17(23)20(18(24)26-19,11-13-5-3-7-15(21)9-13)12-14-6-4-8-16(22)10-14/h3-10H,11-12H2,1-2H3
InChIKeySKHZOIPGUGTWBE-UHFFFAOYSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.17
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 3947567) is 5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(Cc2cccc(Br)c2)(Cc2cccc(Br)c2)C(=O)O1.
What is the InChIKey of 5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is SKHZOIPGUGTWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2O4/c1-19(2)25-17(23)20(18(24)26-19,11-13-5-3-7-15(21)9-13)12-14-6-4-8-16(22)10-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 482.17 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 3947567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).