(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate

C23H30O5 — CID 2425617

IUPAC(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2c(C)cc(C(C)(C)C)cc2C)cc(OC)c1OC
InChIInChI=1S/C23H30O5/c1-14-9-17(23(3,4)5)10-15(2)18(14)13-28-22(24)16-11-19(25-6)21(27-8)20(12-16)26-7/h9-12H,13H2,1-8H3
InChIKeyBHNQNFNYCNYJRL-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.98
Rot. Bonds6

About (4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate

(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate (PubChem CID 2425617) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate
PubChem CID2425617
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2c(C)cc(C(C)(C)C)cc2C)cc(OC)c1OC
InChIInChI=1S/C23H30O5/c1-14-9-17(23(3,4)5)10-15(2)18(14)13-28-22(24)16-11-19(25-6)21(27-8)20(12-16)26-7/h9-12H,13H2,1-8H3
InChIKeyBHNQNFNYCNYJRL-UHFFFAOYSA-N
XLogP4.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate
CID 3500563
(2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate
CID 8013600
(4-tert-butyl-2,6-dimethylphenyl)methyl 2,5-dimethoxybenzoate
CID 7487725
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate
CID 23850196
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
(3,4,5-trimethoxyphenyl)methyl 3,5-dimethylbenzoate
CID 18154749
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
CID 132794544
(4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate
CID 59969118
ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene
CID 123134211
2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate
CID 8013093
(5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate
CID 9201420

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate (CID 2425617) is (4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCc2c(C)cc(C(C)(C)C)cc2C)cc(OC)c1OC.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate?
The InChIKey is BHNQNFNYCNYJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5/c1-14-9-17(23(3,4)5)10-15(2)18(14)13-28-22(24)16-11-19(25-6)21(27-8)20(12-16)26-7/h9-12H,13H2,1-8H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate?
(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate has a molecular weight of 386.49 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2425617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).