2-[chloro-(4-phenylphenyl)methyl]-1,4-dioxane

C17H17ClO2 — CID 62804372

IUPAC2-[chloro-(4-phenylphenyl)methyl]-1,4-dioxane
SMILESClC(c1ccc(-c2ccccc2)cc1)C1COCCO1
InChIInChI=1S/C17H17ClO2/c18-17(16-12-19-10-11-20-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-17H,10-12H2
InChIKeyZIFSWBKWKJUERB-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.05
Rot. Bonds3

About 2-[chloro-(4-phenylphenyl)methyl]-1,4-dioxane

2-[chloro-(4-phenylphenyl)methyl]-1,4-dioxane (PubChem CID 62804372) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 2-[chloro-(4-phenylphenyl)methyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[chloro-(4-phenylphenyl)methyl]-1,4-dioxane
PubChem CID62804372
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name2-[chloro-(4-phenylphenyl)methyl]-1,4-dioxane
SMILESClC(c1ccc(-c2ccccc2)cc1)C1COCCO1
InChIInChI=1S/C17H17ClO2/c18-17(16-12-19-10-11-20-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-17H,10-12H2
InChIKeyZIFSWBKWKJUERB-UHFFFAOYSA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4-phenylphenyl)methyl]-1,4-dioxane?
The IUPAC name of 2-[chloro-(4-phenylphenyl)methyl]-1,4-dioxane (CID 62804372) is 2-[chloro-(4-phenylphenyl)methyl]-1,4-dioxane.
What is the SMILES notation for 2-[chloro-(4-phenylphenyl)methyl]-1,4-dioxane?
The canonical SMILES for 2-[chloro-(4-phenylphenyl)methyl]-1,4-dioxane is ClC(c1ccc(-c2ccccc2)cc1)C1COCCO1.
What is the InChIKey of 2-[chloro-(4-phenylphenyl)methyl]-1,4-dioxane?
The InChIKey is ZIFSWBKWKJUERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c18-17(16-12-19-10-11-20-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-17H,10-12H2.
What are the key properties of 2-[chloro-(4-phenylphenyl)methyl]-1,4-dioxane?
2-[chloro-(4-phenylphenyl)methyl]-1,4-dioxane has a molecular weight of 288.77 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-phenylphenyl)methyl]-1,4-dioxane is sourced from PubChem (CID 62804372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).