2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride

C16H12Cl2O4 — CID 139838807

IUPAC2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride
SMILESO=C(Cl)C(COc1ccccc1)(Oc1ccccc1)C(=O)Cl
InChIInChI=1S/C16H12Cl2O4/c17-14(19)16(15(18)20,22-13-9-5-2-6-10-13)11-21-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyWEMDBBPUWDRPDD-UHFFFAOYSA-N
MW339.17 g/mol
LogP3.41
Rot. Bonds7

About 2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride

2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride (PubChem CID 139838807) has the molecular formula C16H12Cl2O4 and a molecular weight of 339.17 g/mol. Its IUPAC name is 2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride.

Molecular Properties

Compound Name2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride
PubChem CID139838807
Molecular FormulaC16H12Cl2O4
Molecular Weight339.17 g/mol
Exact Mass338.01
IUPAC Name2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride
SMILESO=C(Cl)C(COc1ccccc1)(Oc1ccccc1)C(=O)Cl
InChIInChI=1S/C16H12Cl2O4/c17-14(19)16(15(18)20,22-13-9-5-2-6-10-13)11-21-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyWEMDBBPUWDRPDD-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride?
The IUPAC name of 2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride (CID 139838807) is 2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride.
What is the SMILES notation for 2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride?
The canonical SMILES for 2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride is O=C(Cl)C(COc1ccccc1)(Oc1ccccc1)C(=O)Cl.
What is the InChIKey of 2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride?
The InChIKey is WEMDBBPUWDRPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O4/c17-14(19)16(15(18)20,22-13-9-5-2-6-10-13)11-21-12-7-3-1-4-8-12/h1-10H,11H2.
What are the key properties of 2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride?
2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride has a molecular weight of 339.17 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride is sourced from PubChem (CID 139838807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).