[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate

C36H48O3 — CID 58805696

IUPAC[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
SMILESCOc1c(C(C)(C)C)cc(-c2cc(C(C)(C)C)c(OC(=O)c3ccccc3)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C36H48O3/c1-33(2,3)26-19-24(20-27(30(26)38-13)34(4,5)6)25-21-28(35(7,8)9)31(29(22-25)36(10,11)12)39-32(37)23-17-15-14-16-18-23/h14-22H,1-13H3
InChIKeyHTWQOXCZEDEMGZ-UHFFFAOYSA-N
MW528.78 g/mol
LogP9.77
Rot. Bonds4

About [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate

[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate (PubChem CID 58805696) has the molecular formula C36H48O3 and a molecular weight of 528.78 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
PubChem CID58805696
Molecular FormulaC36H48O3
Molecular Weight528.78 g/mol
Exact Mass528.36
IUPAC Name[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
SMILESCOc1c(C(C)(C)C)cc(-c2cc(C(C)(C)C)c(OC(=O)c3ccccc3)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C36H48O3/c1-33(2,3)26-19-24(20-27(30(26)38-13)34(4,5)6)25-21-28(35(7,8)9)31(29(22-25)36(10,11)12)39-32(37)23-17-15-14-16-18-23/h14-22H,1-13H3
InChIKeyHTWQOXCZEDEMGZ-UHFFFAOYSA-N
XLogP9.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate
CID 10864108
(2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate
CID 59400552
[2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate
CID 58805686
(2-tert-butylphenyl) benzoate
CID 734595
3,5-ditert-butyl-4-methoxy-N-phenylbenzamide
CID 86191390
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
[3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate
CID 5256187
1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 69494372
(2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate
CID 67425020
[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate
CID 23593069
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995

Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate?
The IUPAC name of [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate (CID 58805696) is [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate.
What is the SMILES notation for [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate?
The canonical SMILES for [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate is COc1c(C(C)(C)C)cc(-c2cc(C(C)(C)C)c(OC(=O)c3ccccc3)c(C(C)(C)C)c2)cc1C(C)(C)C.
What is the InChIKey of [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate?
The InChIKey is HTWQOXCZEDEMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O3/c1-33(2,3)26-19-24(20-27(30(26)38-13)34(4,5)6)25-21-28(35(7,8)9)31(29(22-25)36(10,11)12)39-32(37)23-17-15-14-16-18-23/h14-22H,1-13H3.
What are the key properties of [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate?
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate has a molecular weight of 528.78 g/mol, XLogP of 9.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate is sourced from PubChem (CID 58805696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).