[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate

C37H46O5 — CID 72942006

IUPAC[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C2C(=O)Oc3ccc(C(C)(C)C)cc32)c1
InChIInChI=1S/C37H46O5/c1-34(2,3)22-13-15-28(24(19-22)30-25-20-23(35(4,5)6)14-16-29(25)42-33(30)40)41-32(39)21-17-26(36(7,8)9)31(38)27(18-21)37(10,11)12/h13-20,30,38H,1-12H3
InChIKeyBWBGTUYNAMKJAI-UHFFFAOYSA-N
MW570.77 g/mol
LogP8.85
Rot. Bonds3

About [4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate

[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 72942006) has the molecular formula C37H46O5 and a molecular weight of 570.77 g/mol. Its IUPAC name is [4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate
PubChem CID72942006
Molecular FormulaC37H46O5
Molecular Weight570.77 g/mol
Exact Mass570.33
IUPAC Name[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C2C(=O)Oc3ccc(C(C)(C)C)cc32)c1
InChIInChI=1S/C37H46O5/c1-34(2,3)22-13-15-28(24(19-22)30-25-20-23(35(4,5)6)14-16-29(25)42-33(30)40)41-32(39)21-17-26(36(7,8)9)31(38)27(18-21)37(10,11)12/h13-20,30,38H,1-12H3
InChIKeyBWBGTUYNAMKJAI-UHFFFAOYSA-N
XLogP8.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate 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

Thymolphthalein
CID 31316
Cresolphthalein
CID 68995
2,4-Di-tert-butylphenyl 3',5'-di-tert-butyl-4'-hydroxybenzoate
CID 77897
LY 223982
CID 6444688
6-Carboxyfluorescein
CID 76806
Butanoic acid, 1,1'-((3-oxo-1(3H)-isobenzofuranylidene)di-4,1-phenylene) ester
CID 98158
Eupomatenoid 6
CID 6261723
Acetoxytetramethylbutylphenyl tetramethylbutylbenzofuranone
CID 154218
1,2-Benzenedicarboxylic acid, 4,4'-((1-methylethylidene)bis(4,1-phenyleneoxy))bis-
CID 169998
Benzoic acid, 3-((2R,3R)-2,3-dihydro-6-hydroxy-2-(1-hydroxy-1-methylethyl)-4-methoxy-7-(1-oxo-3-phenylpropyl)-3-benzofuranyl)-4-hydroxy-, methyl ester, rel-(-)-
CID 442455
Licocoumarin A
CID 5324358
3-[3-(Carboxymethyl)-6-(3-methoxyphenyl)-1-benzofuran-2-yl]benzoic acid
CID 156025991

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate?
The IUPAC name of [4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate (CID 72942006) is [4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate.
What is the SMILES notation for [4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate?
The canonical SMILES for [4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate is CC(C)(C)c1ccc(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C2C(=O)Oc3ccc(C(C)(C)C)cc32)c1.
What is the InChIKey of [4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate?
The InChIKey is BWBGTUYNAMKJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46O5/c1-34(2,3)22-13-15-28(24(19-22)30-25-20-23(35(4,5)6)14-16-29(25)42-33(30)40)41-32(39)21-17-26(36(7,8)9)31(38)27(18-21)37(10,11)12/h13-20,30,38H,1-12H3.
What are the key properties of [4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate?
[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 570.77 g/mol, XLogP of 8.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 72942006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).