(2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate

C23H30O5 — CID 177108131

IUPAC(2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc(OC)c1O
InChIInChI=1S/C23H30O5/c1-22(2,3)15-9-10-17(16(13-15)23(4,5)6)28-21(25)14-11-18(26-7)20(24)19(12-14)27-8/h9-13,24H,1-8H3
InChIKeyDUMYDVKQURJFNZ-UHFFFAOYSA-N
MW386.49 g/mol
LogP5.22
Rot. Bonds4

About (2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate

(2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate (PubChem CID 177108131) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name(2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate
PubChem CID177108131
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name(2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc(OC)c1O
InChIInChI=1S/C23H30O5/c1-22(2,3)15-9-10-17(16(13-15)23(4,5)6)28-21(25)14-11-18(26-7)20(24)19(12-14)27-8/h9-13,24H,1-8H3
InChIKeyDUMYDVKQURJFNZ-UHFFFAOYSA-N
XLogP5.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.22
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) 3,5-ditert-butylbenzoate
CID 15501021
(4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate
CID 59969118
(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate
CID 3357390
(2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 14832985
(2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6240142
[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate
CID 57060342
2-(5-tert-butyl-2-methoxyphenyl)-2-methylpropanoic acid
CID 82131491
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
[2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate
CID 139838812
[2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate
CID 14765967
2-(3-tert-butyl-4-methoxyphenyl)-2-methylpropan-1-ol
CID 82129591
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate?
The IUPAC name of (2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate (CID 177108131) is (2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate.
What is the SMILES notation for (2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate?
The canonical SMILES for (2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate is COc1cc(C(=O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc(OC)c1O.
What is the InChIKey of (2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate?
The InChIKey is DUMYDVKQURJFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5/c1-22(2,3)15-9-10-17(16(13-15)23(4,5)6)28-21(25)14-11-18(26-7)20(24)19(12-14)27-8/h9-13,24H,1-8H3.
What are the key properties of (2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate?
(2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate has a molecular weight of 386.49 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate is sourced from PubChem (CID 177108131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).