[2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate

C27H30O3 — CID 56612248

IUPAC[2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate
SMILESCC(C)(C)c1ccc(-c2c(O)cccc2OC(=O)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C27H30O3/c1-26(2,3)19-15-16-20(21(17-19)27(4,5)6)24-22(28)13-10-14-23(24)30-25(29)18-11-8-7-9-12-18/h7-17,28H,1-6H3
InChIKeyWBUYCZSDGRRUGA-UHFFFAOYSA-N
MW402.53 g/mol
LogP6.87
Rot. Bonds3

About [2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate

[2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate (PubChem CID 56612248) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is [2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate.

Molecular Properties

Compound Name[2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate
PubChem CID56612248
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name[2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate
SMILESCC(C)(C)c1ccc(-c2c(O)cccc2OC(=O)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C27H30O3/c1-26(2,3)19-15-16-20(21(17-19)27(4,5)6)24-22(28)13-10-14-23(24)30-25(29)18-11-8-7-9-12-18/h7-17,28H,1-6H3
InChIKeyWBUYCZSDGRRUGA-UHFFFAOYSA-N
XLogP6.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-tert-butylphenyl) benzoate
CID 734595
(2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate
CID 57112288
[2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium
CID 150828003
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
benzoyl 2-benzoyloxy-5-tert-butylbenzoate
CID 169004309
benzamide;(4-tert-butyl-2-phenylphenyl) benzoate
CID 146420990
2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene
CID 150828004
[3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate
CID 5256187
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
[2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate
CID 123496270
[2-(2-hydroxyphenyl)phenyl] benzoate
CID 14400054

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate?
The IUPAC name of [2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate (CID 56612248) is [2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate.
What is the SMILES notation for [2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate?
The canonical SMILES for [2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate is CC(C)(C)c1ccc(-c2c(O)cccc2OC(=O)c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of [2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate?
The InChIKey is WBUYCZSDGRRUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-26(2,3)19-15-16-20(21(17-19)27(4,5)6)24-22(28)13-10-14-23(24)30-25(29)18-11-8-7-9-12-18/h7-17,28H,1-6H3.
What are the key properties of [2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate?
[2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate has a molecular weight of 402.53 g/mol, XLogP of 6.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate is sourced from PubChem (CID 56612248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).