[2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate

C28H32O3 — CID 123496270

IUPAC[2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate
SMILESCc1cc(C(C)(C)C)cc(C(C)(C)C)c1-c1ccccc1OC(=O)c1ccccc1O
InChIInChI=1S/C28H32O3/c1-18-16-19(27(2,3)4)17-22(28(5,6)7)25(18)21-13-9-11-15-24(21)31-26(30)20-12-8-10-14-23(20)29/h8-17,29H,1-7H3
InChIKeyYTXBOWFZUFSJSY-UHFFFAOYSA-N
MW416.56 g/mol
LogP7.18
Rot. Bonds3

About [2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate

[2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate (PubChem CID 123496270) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is [2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate
PubChem CID123496270
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name[2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate
SMILESCc1cc(C(C)(C)C)cc(C(C)(C)C)c1-c1ccccc1OC(=O)c1ccccc1O
InChIInChI=1S/C28H32O3/c1-18-16-19(27(2,3)4)17-22(28(5,6)7)25(18)21-13-9-11-15-24(21)31-26(30)20-12-8-10-14-23(20)29/h8-17,29H,1-7H3
InChIKeyYTXBOWFZUFSJSY-UHFFFAOYSA-N
XLogP7.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 57.18
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-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate
CID 57112288
(2-phenoxycarbonylphenyl) 4-(2-tert-butylphenyl)-2-hydroxybenzoate
CID 70637339
[2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate
CID 18984257
[2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate
CID 56612248
3-(2-hydroxybenzoyl)oxy-2-methylbenzoic acid
CID 129189954
ethane;(2-methoxyphenyl) 2-tert-butylbenzoate
CID 118040465
(4-bromo-2-tert-butylphenyl) 2-methoxybenzoate
CID 17074467
(2-methylphenyl) 2,3-dihydroxybenzoate
CID 69026633
(2-propan-2-ylphenyl) 2-hydroxybenzoate
CID 22898697
(2-methanehydrazonoylphenyl) 2-hydroxybenzoate
CID 70187606
2-tert-butyl-3-(2,4-ditert-butyl-6-methylphenyl)-4-hydroxybenzoic acid
CID 150790890
sodium 2-(2-hydroxybenzoyl)oxybenzoate
CID 23662396

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate?
The IUPAC name of [2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate (CID 123496270) is [2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate?
The canonical SMILES for [2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate is Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1-c1ccccc1OC(=O)c1ccccc1O.
What is the InChIKey of [2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate?
The InChIKey is YTXBOWFZUFSJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O3/c1-18-16-19(27(2,3)4)17-22(28(5,6)7)25(18)21-13-9-11-15-24(21)31-26(30)20-12-8-10-14-23(20)29/h8-17,29H,1-7H3.
What are the key properties of [2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate?
[2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate has a molecular weight of 416.56 g/mol, XLogP of 7.18, 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-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate is sourced from PubChem (CID 123496270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).