13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate

C59H76O8 — CID 140585941

IUPAC13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2c1ccc(C(=O)OCCCCCCCCCCCCCOC(=O)c2ccc(C3C(=O)Oc4c3cc(C(C)(C)C)cc4C(C)(C)C)cc2)cc1
InChIInChI=1S/C59H76O8/c1-56(2,3)42-34-44-48(54(62)66-50(44)46(36-42)58(7,8)9)38-24-28-40(29-25-38)52(60)64-32-22-20-18-16-14-13-15-17-19-21-23-33-65-53(61)41-30-26-39(27-31-41)49-45-35-43(57(4,5)6)37-47(59(10,11)12)51(45)67-55(49)63/h24-31,34-37,48-49H,13-23,32-33H2,1-12H3
InChIKeyYEQXLCMCOPBUDB-UHFFFAOYSA-N
MW913.25 g/mol
LogP14.28
Rot. Bonds18

About 13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate

13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate (PubChem CID 140585941) has the molecular formula C59H76O8 and a molecular weight of 913.25 g/mol. Its IUPAC name is 13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate.

Molecular Properties

Compound Name13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate
PubChem CID140585941
Molecular FormulaC59H76O8
Molecular Weight913.25 g/mol
Exact Mass912.55
IUPAC Name13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2c1ccc(C(=O)OCCCCCCCCCCCCCOC(=O)c2ccc(C3C(=O)Oc4c3cc(C(C)(C)C)cc4C(C)(C)C)cc2)cc1
InChIInChI=1S/C59H76O8/c1-56(2,3)42-34-44-48(54(62)66-50(44)46(36-42)58(7,8)9)38-24-28-40(29-25-38)52(60)64-32-22-20-18-16-14-13-15-17-19-21-23-33-65-53(61)41-30-26-39(27-31-41)49-45-35-43(57(4,5)6)37-47(59(10,11)12)51(45)67-55(49)63/h24-31,34-37,48-49H,13-23,32-33H2,1-12H3
InChIKeyYEQXLCMCOPBUDB-UHFFFAOYSA-N
XLogP14.28
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.25
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate 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

5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one
CID 168735004
(3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one
CID 121493103
5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one
CID 22948125
[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate
CID 140997276
tridecyl 4-tert-butylbenzoate
CID 91724016
6-[4-(2-tert-butyloxaziridin-3-yl)benzoyl]oxyhexyl 4-(2-tert-butyloxaziridin-3-yl)benzoate
CID 102486250
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one
CID 59651252
4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91737111
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
(3Z)-6,8-ditert-butyl-3-[(3-hydroxyphenyl)methylidene]-4-phenyl-4H-chromen-2-one
CID 14528835

Frequently Asked Questions

What is the IUPAC name of 13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate?
The IUPAC name of 13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate (CID 140585941) is 13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate.
What is the SMILES notation for 13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate?
The canonical SMILES for 13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2c1ccc(C(=O)OCCCCCCCCCCCCCOC(=O)c2ccc(C3C(=O)Oc4c3cc(C(C)(C)C)cc4C(C)(C)C)cc2)cc1.
What is the InChIKey of 13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate?
The InChIKey is YEQXLCMCOPBUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H76O8/c1-56(2,3)42-34-44-48(54(62)66-50(44)46(36-42)58(7,8)9)38-24-28-40(29-25-38)52(60)64-32-22-20-18-16-14-13-15-17-19-21-23-33-65-53(61)41-30-26-39(27-31-41)49-45-35-43(57(4,5)6)37-47(59(10,11)12)51(45)67-55(49)63/h24-31,34-37,48-49H,13-23,32-33H2,1-12H3.
What are the key properties of 13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate?
13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate has a molecular weight of 913.25 g/mol, XLogP of 14.28, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate is sourced from PubChem (CID 140585941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).