tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate

C29H24O9 — CID 173141327

IUPACtris(2-phenylacetyl) ethane-1,1,1-tricarboxylate
SMILESCC(C(=O)OC(=O)Cc1ccccc1)(C(=O)OC(=O)Cc1ccccc1)C(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C29H24O9/c1-29(26(33)36-23(30)17-20-11-5-2-6-12-20,27(34)37-24(31)18-21-13-7-3-8-14-21)28(35)38-25(32)19-22-15-9-4-10-16-22/h2-16H,17-19H2,1H3
InChIKeyLPSYPQUUWWVFGI-UHFFFAOYSA-N
MW516.50 g/mol
LogP2.93
Rot. Bonds9

About tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate

tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate (PubChem CID 173141327) has the molecular formula C29H24O9 and a molecular weight of 516.50 g/mol. Its IUPAC name is tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate.

Molecular Properties

Compound Nametris(2-phenylacetyl) ethane-1,1,1-tricarboxylate
PubChem CID173141327
Molecular FormulaC29H24O9
Molecular Weight516.50 g/mol
Exact Mass516.14
IUPAC Nametris(2-phenylacetyl) ethane-1,1,1-tricarboxylate
SMILESCC(C(=O)OC(=O)Cc1ccccc1)(C(=O)OC(=O)Cc1ccccc1)C(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C29H24O9/c1-29(26(33)36-23(30)17-20-11-5-2-6-12-20,27(34)37-24(31)18-21-13-7-3-8-14-21)28(35)38-25(32)19-22-15-9-4-10-16-22/h2-16H,17-19H2,1H3
InChIKeyLPSYPQUUWWVFGI-UHFFFAOYSA-N
XLogP2.93
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate
CID 173141166
(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 tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate?
The IUPAC name of tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate (CID 173141327) is tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate.
What is the SMILES notation for tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate?
The canonical SMILES for tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate is CC(C(=O)OC(=O)Cc1ccccc1)(C(=O)OC(=O)Cc1ccccc1)C(=O)OC(=O)Cc1ccccc1.
What is the InChIKey of tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate?
The InChIKey is LPSYPQUUWWVFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O9/c1-29(26(33)36-23(30)17-20-11-5-2-6-12-20,27(34)37-24(31)18-21-13-7-3-8-14-21)28(35)38-25(32)19-22-15-9-4-10-16-22/h2-16H,17-19H2,1H3.
What are the key properties of tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate?
tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate has a molecular weight of 516.50 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate is sourced from PubChem (CID 173141327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).