4-(4-chloro-2,3,5,6-tetradeuteriophenyl)oxane-2,6-dione

C11H9ClO3 — CID 46780993

IUPAC4-(4-chloro-2,3,5,6-tetradeuteriophenyl)oxane-2,6-dione
SMILES[2H]c1c([2H])c(C2CC(=O)OC(=O)C2)c([2H])c([2H])c1Cl
InChIInChI=1S/C11H9ClO3/c12-9-3-1-7(2-4-9)8-5-10(13)15-11(14)6-8/h1-4,8H,5-6H2/i1D,2D,3D,4D
InChIKeyOCZRLOJECISNAO-RHQRLBAQSA-N
MW228.67 g/mol
LogP2.29
Rot. Bonds1

About 4-(4-chloro-2,3,5,6-tetradeuteriophenyl)oxane-2,6-dione

4-(4-chloro-2,3,5,6-tetradeuteriophenyl)oxane-2,6-dione (PubChem CID 46780993) has the molecular formula C11H9ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 4-(4-chloro-2,3,5,6-tetradeuteriophenyl)oxane-2,6-dione.

Molecular Properties

Compound Name4-(4-chloro-2,3,5,6-tetradeuteriophenyl)oxane-2,6-dione
PubChem CID46780993
Molecular FormulaC11H9ClO3
Molecular Weight228.67 g/mol
Exact Mass228.05
IUPAC Name4-(4-chloro-2,3,5,6-tetradeuteriophenyl)oxane-2,6-dione
SMILES[2H]c1c([2H])c(C2CC(=O)OC(=O)C2)c([2H])c([2H])c1Cl
InChIInChI=1S/C11H9ClO3/c12-9-3-1-7(2-4-9)8-5-10(13)15-11(14)6-8/h1-4,8H,5-6H2/i1D,2D,3D,4D
InChIKeyOCZRLOJECISNAO-RHQRLBAQSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-5-ethylphenyl)oxane-2,6-dione
CID 176947377
4-(4-tert-butylphenyl)oxane-2,6-dione
CID 11043043
4-(4-chloro-2-methylphenyl)oxane-2,6-dione
CID 86662457
4-(4-ethylphenyl)oxane-2,6-dione
CID 82127294
4-[4-[4-(2-methylidene-6-oxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione
CID 58472036
4-pyridin-2-yloxane-2,6-dione
CID 82125584
4-(2,3,7-trimethyl-1-benzofuran-5-yl)oxane-2,6-dione
CID 54364179
4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione
CID 121001788
4-(3-cyclopentyloxy-4-methoxyphenyl)oxane-2,6-dione
CID 71601856
4-[4-(2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione;4-[4-[4-(2,6-dioxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione;4-methyl-4-[4-(4-methyl-2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione;3-methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione
CID 158006292
8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
CID 132851246
4-(1,3-dimethylpyrazol-4-yl)oxane-2,6-dione
CID 99987999

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,3,5,6-tetradeuteriophenyl)oxane-2,6-dione?
The IUPAC name of 4-(4-chloro-2,3,5,6-tetradeuteriophenyl)oxane-2,6-dione (CID 46780993) is 4-(4-chloro-2,3,5,6-tetradeuteriophenyl)oxane-2,6-dione.
What is the SMILES notation for 4-(4-chloro-2,3,5,6-tetradeuteriophenyl)oxane-2,6-dione?
The canonical SMILES for 4-(4-chloro-2,3,5,6-tetradeuteriophenyl)oxane-2,6-dione is [2H]c1c([2H])c(C2CC(=O)OC(=O)C2)c([2H])c([2H])c1Cl.
What is the InChIKey of 4-(4-chloro-2,3,5,6-tetradeuteriophenyl)oxane-2,6-dione?
The InChIKey is OCZRLOJECISNAO-RHQRLBAQSA-N. The full InChI is InChI=1S/C11H9ClO3/c12-9-3-1-7(2-4-9)8-5-10(13)15-11(14)6-8/h1-4,8H,5-6H2/i1D,2D,3D,4D.
What are the key properties of 4-(4-chloro-2,3,5,6-tetradeuteriophenyl)oxane-2,6-dione?
4-(4-chloro-2,3,5,6-tetradeuteriophenyl)oxane-2,6-dione has a molecular weight of 228.67 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,3,5,6-tetradeuteriophenyl)oxane-2,6-dione is sourced from PubChem (CID 46780993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).