(4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate

C22H28O4 — CID 3500563

IUPAC(4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C22H28O4/c1-14-11-16(22(3,4)5)12-15(2)17(14)13-26-21(23)20-18(24-6)9-8-10-19(20)25-7/h8-12H,13H2,1-7H3
InChIKeySPGZHJDCPIFDRP-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.98
Rot. Bonds5

About (4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate

(4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate (PubChem CID 3500563) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate
PubChem CID3500563
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C22H28O4/c1-14-11-16(22(3,4)5)12-15(2)17(14)13-26-21(23)20-18(24-6)9-8-10-19(20)25-7/h8-12H,13H2,1-7H3
InChIKeySPGZHJDCPIFDRP-UHFFFAOYSA-N
XLogP4.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate
CID 2425617
(4-tert-butyl-2,6-dimethylphenyl)methyl 2,5-dimethoxybenzoate
CID 7487725
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate
CID 23850196
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,6-dimethoxybenzoate
CID 18074027
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate
CID 4222789
3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate
CID 4829079
(3-fluoro-4-methoxyphenyl)methyl 2,6-dimethoxybenzoate
CID 2629779
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2513375
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate
CID 7889853
tert-butyl 2-methoxy-6-methylbenzoate
CID 122173281
(2-hydroxy-6-methoxyphenyl)methyl benzoate
CID 127260385

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate (CID 3500563) is (4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCc1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate?
The InChIKey is SPGZHJDCPIFDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-14-11-16(22(3,4)5)12-15(2)17(14)13-26-21(23)20-18(24-6)9-8-10-19(20)25-7/h8-12H,13H2,1-7H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate?
(4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate has a molecular weight of 356.46 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate is sourced from PubChem (CID 3500563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).