2-(bromomethyl)-2-(4-bromophenyl)-5-methyl-5-phenyl-1,3-dioxane

C18H18Br2O2 — CID 17365698

IUPAC2-(bromomethyl)-2-(4-bromophenyl)-5-methyl-5-phenyl-1,3-dioxane
SMILESCC1(c2ccccc2)COC(CBr)(c2ccc(Br)cc2)OC1
InChIInChI=1S/C18H18Br2O2/c1-17(14-5-3-2-4-6-14)12-21-18(11-19,22-13-17)15-7-9-16(20)10-8-15/h2-10H,11-13H2,1H3
InChIKeyDAPJSKWJFSGWBF-UHFFFAOYSA-N
MW426.15 g/mol
LogP5.00
Rot. Bonds3

About 2-(bromomethyl)-2-(4-bromophenyl)-5-methyl-5-phenyl-1,3-dioxane

2-(bromomethyl)-2-(4-bromophenyl)-5-methyl-5-phenyl-1,3-dioxane (PubChem CID 17365698) has the molecular formula C18H18Br2O2 and a molecular weight of 426.15 g/mol. Its IUPAC name is 2-(bromomethyl)-2-(4-bromophenyl)-5-methyl-5-phenyl-1,3-dioxane.

Molecular Properties

Compound Name2-(bromomethyl)-2-(4-bromophenyl)-5-methyl-5-phenyl-1,3-dioxane
PubChem CID17365698
Molecular FormulaC18H18Br2O2
Molecular Weight426.15 g/mol
Exact Mass423.97
IUPAC Name2-(bromomethyl)-2-(4-bromophenyl)-5-methyl-5-phenyl-1,3-dioxane
SMILESCC1(c2ccccc2)COC(CBr)(c2ccc(Br)cc2)OC1
InChIInChI=1S/C18H18Br2O2/c1-17(14-5-3-2-4-6-14)12-21-18(11-19,22-13-17)15-7-9-16(20)10-8-15/h2-10H,11-13H2,1H3
InChIKeyDAPJSKWJFSGWBF-UHFFFAOYSA-N
XLogP5.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.15
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Orthobenzoic acid, p-bromo-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
CID 175731
Orthobenzoic acid, p-bromo-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol
CID 175732
(8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 71527114
(3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 71527234
2-(4-Bromophenyl)-1,3-dioxane
CID 11075643
2-(4-Bromophenyl)-5-hexyl-1,3-dioxane
CID 4370247
3,9-Bis(2-bromophenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 1269063
2-(4-Bromophenyl)-4-methyl-1,3-dioxane
CID 11835736
2-(4-Bromophenyl)-2-phenyl-1,3-dioxolane
CID 3847523
3,6-Bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene
CID 62705205
(1S,4S)-1,4-Bis(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexane
CID 68250003
2-(4-Bromophenyl)-5,5-dimethyl-2-phenyl-1,3-dioxane
CID 121332457

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-2-(4-bromophenyl)-5-methyl-5-phenyl-1,3-dioxane?
The IUPAC name of 2-(bromomethyl)-2-(4-bromophenyl)-5-methyl-5-phenyl-1,3-dioxane (CID 17365698) is 2-(bromomethyl)-2-(4-bromophenyl)-5-methyl-5-phenyl-1,3-dioxane.
What is the SMILES notation for 2-(bromomethyl)-2-(4-bromophenyl)-5-methyl-5-phenyl-1,3-dioxane?
The canonical SMILES for 2-(bromomethyl)-2-(4-bromophenyl)-5-methyl-5-phenyl-1,3-dioxane is CC1(c2ccccc2)COC(CBr)(c2ccc(Br)cc2)OC1.
What is the InChIKey of 2-(bromomethyl)-2-(4-bromophenyl)-5-methyl-5-phenyl-1,3-dioxane?
The InChIKey is DAPJSKWJFSGWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2O2/c1-17(14-5-3-2-4-6-14)12-21-18(11-19,22-13-17)15-7-9-16(20)10-8-15/h2-10H,11-13H2,1H3.
What are the key properties of 2-(bromomethyl)-2-(4-bromophenyl)-5-methyl-5-phenyl-1,3-dioxane?
2-(bromomethyl)-2-(4-bromophenyl)-5-methyl-5-phenyl-1,3-dioxane has a molecular weight of 426.15 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-(4-bromophenyl)-5-methyl-5-phenyl-1,3-dioxane is sourced from PubChem (CID 17365698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).