(2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one

C18H15BrO3 — CID 7019400

IUPAC(2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one
SMILESCc1ccc(C2=CC(=O)O[C@](CBr)(c3ccccc3)O2)cc1
InChIInChI=1S/C18H15BrO3/c1-13-7-9-14(10-8-13)16-11-17(20)22-18(12-19,21-16)15-5-3-2-4-6-15/h2-11H,12H2,1H3/t18-/m1/s1
InChIKeyRHHCEDPJAOFKRT-GOSISDBHSA-N
MW359.22 g/mol
LogP4.16
Rot. Bonds3

About (2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one

(2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one (PubChem CID 7019400) has the molecular formula C18H15BrO3 and a molecular weight of 359.22 g/mol. Its IUPAC name is (2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name(2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one
PubChem CID7019400
Molecular FormulaC18H15BrO3
Molecular Weight359.22 g/mol
Exact Mass358.02
IUPAC Name(2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one
SMILESCc1ccc(C2=CC(=O)O[C@](CBr)(c3ccccc3)O2)cc1
InChIInChI=1S/C18H15BrO3/c1-13-7-9-14(10-8-13)16-11-17(20)22-18(12-19,21-16)15-5-3-2-4-6-15/h2-11H,12H2,1H3/t18-/m1/s1
InChIKeyRHHCEDPJAOFKRT-GOSISDBHSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-(4-chlorophenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one
CID 1294536
6-(4-methoxyphenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one
CID 2931438
2-hydroxy-2-(4-methylphenyl)-5-phenylfuran-3-one
CID 135029124
4-hydroxy-2-(4-methylphenyl)-2-phenyl-3H-pyran-6-one
CID 70113074
5-(4-methylphenyl)-3,5-diphenylfuran-2-one
CID 12559993
6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 5065311
methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate
CID 135063303
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
2-methyl-2-methylsulfanyl-5-phenylfuran-3-one
CID 14533324
(5R)-4-hydroxy-5-methyl-5-phenylfuran-2-one
CID 69070002
benzene;ethane;1-methyl-4-(4-methylphenyl)benzene
CID 161197560

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one?
The IUPAC name of (2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one (CID 7019400) is (2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one.
What is the SMILES notation for (2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one?
The canonical SMILES for (2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one is Cc1ccc(C2=CC(=O)O[C@](CBr)(c3ccccc3)O2)cc1.
What is the InChIKey of (2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one?
The InChIKey is RHHCEDPJAOFKRT-GOSISDBHSA-N. The full InChI is InChI=1S/C18H15BrO3/c1-13-7-9-14(10-8-13)16-11-17(20)22-18(12-19,21-16)15-5-3-2-4-6-15/h2-11H,12H2,1H3/t18-/m1/s1.
What are the key properties of (2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one?
(2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one has a molecular weight of 359.22 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one is sourced from PubChem (CID 7019400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).