(4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane

C18H19BrO2 — CID 171383633

IUPAC(4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane
SMILESCc1ccc(C[C@@H]2COCO[C@H]2c2ccccc2Br)cc1
InChIInChI=1S/C18H19BrO2/c1-13-6-8-14(9-7-13)10-15-11-20-12-21-18(15)16-4-2-3-5-17(16)19/h2-9,15,18H,10-12H2,1H3/t15-,18-/m1/s1
InChIKeyVQKYLZJESKZJLO-CRAIPNDOSA-N
MW347.25 g/mol
LogP4.66
Rot. Bonds3

About (4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane

(4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane (PubChem CID 171383633) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is (4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane.

Molecular Properties

Compound Name(4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane
PubChem CID171383633
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name(4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane
SMILESCc1ccc(C[C@@H]2COCO[C@H]2c2ccccc2Br)cc1
InChIInChI=1S/C18H19BrO2/c1-13-6-8-14(9-7-13)10-15-11-20-12-21-18(15)16-4-2-3-5-17(16)19/h2-9,15,18H,10-12H2,1H3/t15-,18-/m1/s1
InChIKeyVQKYLZJESKZJLO-CRAIPNDOSA-N
XLogP4.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane?
The IUPAC name of (4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane (CID 171383633) is (4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane.
What is the SMILES notation for (4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane?
The canonical SMILES for (4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane is Cc1ccc(C[C@@H]2COCO[C@H]2c2ccccc2Br)cc1.
What is the InChIKey of (4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane?
The InChIKey is VQKYLZJESKZJLO-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-13-6-8-14(9-7-13)10-15-11-20-12-21-18(15)16-4-2-3-5-17(16)19/h2-9,15,18H,10-12H2,1H3/t15-,18-/m1/s1.
What are the key properties of (4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane?
(4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane has a molecular weight of 347.25 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane is sourced from PubChem (CID 171383633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).