bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate

C20H17ClO6 — CID 173141166

IUPACbis(2-phenylacetyl) 2-chloro-2-methylpropanedioate
SMILESCC(Cl)(C(=O)OC(=O)Cc1ccccc1)C(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C20H17ClO6/c1-20(21,18(24)26-16(22)12-14-8-4-2-5-9-14)19(25)27-17(23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeyQZLMUKUDJCWEAZ-UHFFFAOYSA-N
MW388.80 g/mol
LogP2.61
Rot. Bonds6

About bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate

bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate (PubChem CID 173141166) has the molecular formula C20H17ClO6 and a molecular weight of 388.80 g/mol. Its IUPAC name is bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate.

Molecular Properties

Compound Namebis(2-phenylacetyl) 2-chloro-2-methylpropanedioate
PubChem CID173141166
Molecular FormulaC20H17ClO6
Molecular Weight388.80 g/mol
Exact Mass388.07
IUPAC Namebis(2-phenylacetyl) 2-chloro-2-methylpropanedioate
SMILESCC(Cl)(C(=O)OC(=O)Cc1ccccc1)C(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C20H17ClO6/c1-20(21,18(24)26-16(22)12-14-8-4-2-5-9-14)19(25)27-17(23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeyQZLMUKUDJCWEAZ-UHFFFAOYSA-N
XLogP2.61
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate
CID 173141327
(2-phenylacetyl) 2-benzyl-2-hydroxy-3-phenylpropanoate
CID 88805859
(2-phenylacetyl) propanoate
CID 91029268
(2-phenylacetyl) butanoate
CID 54432060
(2-phenylacetyl) 2-phenylacetate;pyridine
CID 88818246
CID 172801156
CID 172801156
2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid
CID 11948255
1-diazoethyl 2-phenylacetate
CID 150206878
[tert-butyl(dimethyl)silyl] 2-phenylacetate
CID 528591
(2-phenylacetyl)oxy 2-phenylethaneperoxoate
CID 87450697
ethyl 2-phenylacetate
CID 7590
1-ethoxyethenyl 2-phenylacetate
CID 11264222

Frequently Asked Questions

What is the IUPAC name of bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate?
The IUPAC name of bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate (CID 173141166) is bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate.
What is the SMILES notation for bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate?
The canonical SMILES for bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate is CC(Cl)(C(=O)OC(=O)Cc1ccccc1)C(=O)OC(=O)Cc1ccccc1.
What is the InChIKey of bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate?
The InChIKey is QZLMUKUDJCWEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO6/c1-20(21,18(24)26-16(22)12-14-8-4-2-5-9-14)19(25)27-17(23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3.
What are the key properties of bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate?
bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate has a molecular weight of 388.80 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate is sourced from PubChem (CID 173141166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).