triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate

C20H26O8 — CID 175186027

IUPACtriethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(CC(=O)OCC)(OC(=O)Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H26O8/c1-4-25-17(22)13-20(19(24)27-6-3,14-18(23)26-5-2)28-16(21)12-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3
InChIKeyHECNCTVIYCHIQD-UHFFFAOYSA-N
MW394.42 g/mol
LogP1.98
Rot. Bonds11

About triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate

triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate (PubChem CID 175186027) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
PubChem CID175186027
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Nametriethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(CC(=O)OCC)(OC(=O)Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H26O8/c1-4-25-17(22)13-20(19(24)27-6-3,14-18(23)26-5-2)28-16(21)12-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3
InChIKeyHECNCTVIYCHIQD-UHFFFAOYSA-N
XLogP1.98
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
CID 175186210
ethyl 2-phenylacetate
CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001
2-(1,5-diethoxy-3-ethoxycarbonyl-1,5-dioxopentan-3-yl)oxycarbonylbenzoic acid
CID 174510548
ethyl 2-(4-phenyldiazenylphenyl)acetate
CID 86675520
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
1-ethoxyethenyl 2-phenylacetate
CID 11264222
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid
CID 134098342
diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate
CID 15439087
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate
CID 169315774

Frequently Asked Questions

What is the IUPAC name of triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate?
The IUPAC name of triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate (CID 175186027) is triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate?
The canonical SMILES for triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate is CCOC(=O)CC(CC(=O)OCC)(OC(=O)Cc1ccccc1)C(=O)OCC.
What is the InChIKey of triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate?
The InChIKey is HECNCTVIYCHIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O8/c1-4-25-17(22)13-20(19(24)27-6-3,14-18(23)26-5-2)28-16(21)12-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3.
What are the key properties of triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate?
triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate has a molecular weight of 394.42 g/mol, XLogP of 1.98, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 175186027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).