(4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate

C20H24O5 — CID 59969118

IUPAC(4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C(C)(C)C)cc2O)cc(C)c1OC
InChIInChI=1S/C20H24O5/c1-12-9-13(10-17(23-5)18(12)24-6)19(22)25-16-8-7-14(11-15(16)21)20(2,3)4/h7-11,21H,1-6H3
InChIKeyNTGNHZUJJDWSQF-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.23
Rot. Bonds4

About (4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate

(4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate (PubChem CID 59969118) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate.

Molecular Properties

Compound Name(4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate
PubChem CID59969118
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C(C)(C)C)cc2O)cc(C)c1OC
InChIInChI=1S/C20H24O5/c1-12-9-13(10-17(23-5)18(12)24-6)19(22)25-16-8-7-14(11-15(16)21)20(2,3)4/h7-11,21H,1-6H3
InChIKeyNTGNHZUJJDWSQF-UHFFFAOYSA-N
XLogP4.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate
CID 177108131
(4-tert-butyl-2-hydroxyphenyl) acetate
CID 13029116
(2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate
CID 8915383
(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate
CID 2425617
(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate
CID 3357390
5-tert-butyl-1,2-dimethoxy-3-methylbenzene;ethane
CID 143060734
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
(2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate
CID 175496611
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate?
The IUPAC name of (4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate (CID 59969118) is (4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate.
What is the SMILES notation for (4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate?
The canonical SMILES for (4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate is COc1cc(C(=O)Oc2ccc(C(C)(C)C)cc2O)cc(C)c1OC.
What is the InChIKey of (4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate?
The InChIKey is NTGNHZUJJDWSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-12-9-13(10-17(23-5)18(12)24-6)19(22)25-16-8-7-14(11-15(16)21)20(2,3)4/h7-11,21H,1-6H3.
What are the key properties of (4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate?
(4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate has a molecular weight of 344.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate is sourced from PubChem (CID 59969118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).