propanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate

C57H54O12 — CID 89146442

IUPACpropanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate
SMILESCCC(=O)OC(=O)CCC(c1ccccc1)C1C(=O)OC(=O)C1CC(c1ccccc1)C1C(=O)OC(=O)C1CC(CC(c1ccccc1)C1C(=O)OC(=O)C1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C57H54O12/c1-2-47(58)66-48(59)31-30-41(37-22-12-5-13-23-37)49-46(54(62)69-55(49)63)34-44(39-26-16-7-17-27-39)51-45(53(61)68-57(51)65)33-40(36-20-10-4-11-21-36)32-43(38-24-14-6-15-25-38)50-42(52(60)67-56(50)64)29-28-35-18-8-3-9-19-35/h3-27,40-46,49-51H,2,28-34H2,1H3
InChIKeyXKFPUNIIKSMFBR-UHFFFAOYSA-N
MW931.05 g/mol
LogP9.13
Rot. Bonds20

About propanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate

propanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate (PubChem CID 89146442) has the molecular formula C57H54O12 and a molecular weight of 931.05 g/mol. Its IUPAC name is propanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate.

Molecular Properties

Compound Namepropanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate
PubChem CID89146442
Molecular FormulaC57H54O12
Molecular Weight931.05 g/mol
Exact Mass930.36
IUPAC Namepropanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate
SMILESCCC(=O)OC(=O)CCC(c1ccccc1)C1C(=O)OC(=O)C1CC(c1ccccc1)C1C(=O)OC(=O)C1CC(CC(c1ccccc1)C1C(=O)OC(=O)C1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C57H54O12/c1-2-47(58)66-48(59)31-30-41(37-22-12-5-13-23-37)49-46(54(62)69-55(49)63)34-44(39-26-16-7-17-27-39)51-45(53(61)68-57(51)65)33-40(36-20-10-4-11-21-36)32-43(38-24-14-6-15-25-38)50-42(52(60)67-56(50)64)29-28-35-18-8-3-9-19-35/h3-27,40-46,49-51H,2,28-34H2,1H3
InChIKeyXKFPUNIIKSMFBR-UHFFFAOYSA-N
XLogP9.13
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.05
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze propanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propanoyl 3-phenylpropanoate
CID 19437711
3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione
CID 20781539
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
3-phenylpropanoyl 3-amino-3-phenylpropanoate
CID 174426810
(2-phenylacetyl) propanoate
CID 91029268
3,4-bis(2-phenylpropyl)oxolane-2,5-dione
CID 21344826
(3R)-3,5-diphenylpentanoic acid
CID 821797
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
ethyl 2-(3,5-diphenylpentylamino)acetate
CID 21019958
ethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate
CID 58897697
2-phenylethyl 4-methylpentanoate
CID 69256004
methyl 4-methylpentanoate;methyl 3-phenylpropanoate
CID 174923229

Frequently Asked Questions

What is the IUPAC name of propanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate?
The IUPAC name of propanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate (CID 89146442) is propanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate.
What is the SMILES notation for propanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate?
The canonical SMILES for propanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate is CCC(=O)OC(=O)CCC(c1ccccc1)C1C(=O)OC(=O)C1CC(c1ccccc1)C1C(=O)OC(=O)C1CC(CC(c1ccccc1)C1C(=O)OC(=O)C1CCc1ccccc1)c1ccccc1.
What is the InChIKey of propanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate?
The InChIKey is XKFPUNIIKSMFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54O12/c1-2-47(58)66-48(59)31-30-41(37-22-12-5-13-23-37)49-46(54(62)69-55(49)63)34-44(39-26-16-7-17-27-39)51-45(53(61)68-57(51)65)33-40(36-20-10-4-11-21-36)32-43(38-24-14-6-15-25-38)50-42(52(60)67-56(50)64)29-28-35-18-8-3-9-19-35/h3-27,40-46,49-51H,2,28-34H2,1H3.
What are the key properties of propanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate?
propanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate has a molecular weight of 931.05 g/mol, XLogP of 9.13, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate is sourced from PubChem (CID 89146442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).