methyl 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3,5-dimethoxybenzoate

C21H23NO5 — CID 46089137

IUPACmethyl 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(OC)c1-c1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C21H23NO5/c1-21(2,3)12-7-8-16-15(9-12)22-19(27-16)18-14(20(23)26-6)10-13(24-4)11-17(18)25-5/h7-11H,1-6H3
InChIKeyFAVRVEWYTXNRFM-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.60
Rot. Bonds4

About methyl 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3,5-dimethoxybenzoate

methyl 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3,5-dimethoxybenzoate (PubChem CID 46089137) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3,5-dimethoxybenzoate
PubChem CID46089137
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namemethyl 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(OC)c1-c1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C21H23NO5/c1-21(2,3)12-7-8-16-15(9-12)22-19(27-16)18-14(20(23)26-6)10-13(24-4)11-17(18)25-5/h7-11H,1-6H3
InChIKeyFAVRVEWYTXNRFM-UHFFFAOYSA-N
XLogP4.60
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912
5-tert-butyl-2-[(2,5-dimethoxyphenyl)methyl]-1,3-benzoxazole
CID 53418546
5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 46085757
2-(4-tert-butylphenoxy)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 15994049
methyl 4-(5-amino-1,3-benzoxazol-2-yl)-5-methoxypyridine-2-carboxylate
CID 156640331
2-(4-tert-butylphenoxy)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 17274732
5-tert-butyl-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 18381170
5-tert-butyl-2-(2,5-dimethylphenyl)-1,3-benzoxazole
CID 46089173
5-tert-butyl-2-(3,5-difluorophenyl)-1,3-benzoxazole
CID 46089033
2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline
CID 43554572
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1146260
2-(4-tert-butylphenoxy)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 17092662

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3,5-dimethoxybenzoate?
The IUPAC name of methyl 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3,5-dimethoxybenzoate (CID 46089137) is methyl 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3,5-dimethoxybenzoate is COC(=O)c1cc(OC)cc(OC)c1-c1nc2cc(C(C)(C)C)ccc2o1.
What is the InChIKey of methyl 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3,5-dimethoxybenzoate?
The InChIKey is FAVRVEWYTXNRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-21(2,3)12-7-8-16-15(9-12)22-19(27-16)18-14(20(23)26-6)10-13(24-4)11-17(18)25-5/h7-11H,1-6H3.
What are the key properties of methyl 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3,5-dimethoxybenzoate?
methyl 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3,5-dimethoxybenzoate has a molecular weight of 369.42 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3,5-dimethoxybenzoate is sourced from PubChem (CID 46089137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).