5-tert-butyl-3-[2-(3,4-dimethoxyphenyl)acetyl]-1,3-benzoxazol-2-one

C21H23NO5 — CID 20965422

IUPAC5-tert-butyl-3-[2-(3,4-dimethoxyphenyl)acetyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(CC(=O)n2c(=O)oc3ccc(C(C)(C)C)cc32)cc1OC
InChIInChI=1S/C21H23NO5/c1-21(2,3)14-7-9-16-15(12-14)22(20(24)27-16)19(23)11-13-6-8-17(25-4)18(10-13)26-5/h6-10,12H,11H2,1-5H3
InChIKeyFGVKKARLRWZXMN-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.79
Rot. Bonds4

About 5-tert-butyl-3-[2-(3,4-dimethoxyphenyl)acetyl]-1,3-benzoxazol-2-one

5-tert-butyl-3-[2-(3,4-dimethoxyphenyl)acetyl]-1,3-benzoxazol-2-one (PubChem CID 20965422) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 5-tert-butyl-3-[2-(3,4-dimethoxyphenyl)acetyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-tert-butyl-3-[2-(3,4-dimethoxyphenyl)acetyl]-1,3-benzoxazol-2-one
PubChem CID20965422
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name5-tert-butyl-3-[2-(3,4-dimethoxyphenyl)acetyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(CC(=O)n2c(=O)oc3ccc(C(C)(C)C)cc32)cc1OC
InChIInChI=1S/C21H23NO5/c1-21(2,3)14-7-9-16-15(12-14)22(20(24)27-16)19(23)11-13-6-8-17(25-4)18(10-13)26-5/h6-10,12H,11H2,1-5H3
InChIKeyFGVKKARLRWZXMN-UHFFFAOYSA-N
XLogP3.79
TPSA70.67 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 ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-3-[2-(3,4-dimethoxyphenyl)acetyl]-1-methylbenzimidazol-2-one
CID 110743499
N-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 7741769
2-(3,4-dimethoxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3373584
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate
CID 18684898
1-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
CID 69126114
1'-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734966
2-(3,4-dimethoxyphenyl)-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 4048681
N-(4-amino-2,2-dimethylbutyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 106140185
2-(3,4-dimethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82725203
2-(4-tert-butyl-2-methoxyphenoxy)-N-[4-(3,4-dimethoxyphenyl)-2,2-dimethylbutyl]acetamide
CID 129259478
N-(2-methoxyphenyl)-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 110774189

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[2-(3,4-dimethoxyphenyl)acetyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-tert-butyl-3-[2-(3,4-dimethoxyphenyl)acetyl]-1,3-benzoxazol-2-one (CID 20965422) is 5-tert-butyl-3-[2-(3,4-dimethoxyphenyl)acetyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-tert-butyl-3-[2-(3,4-dimethoxyphenyl)acetyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-tert-butyl-3-[2-(3,4-dimethoxyphenyl)acetyl]-1,3-benzoxazol-2-one is COc1ccc(CC(=O)n2c(=O)oc3ccc(C(C)(C)C)cc32)cc1OC.
What is the InChIKey of 5-tert-butyl-3-[2-(3,4-dimethoxyphenyl)acetyl]-1,3-benzoxazol-2-one?
The InChIKey is FGVKKARLRWZXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-21(2,3)14-7-9-16-15(12-14)22(20(24)27-16)19(23)11-13-6-8-17(25-4)18(10-13)26-5/h6-10,12H,11H2,1-5H3.
What are the key properties of 5-tert-butyl-3-[2-(3,4-dimethoxyphenyl)acetyl]-1,3-benzoxazol-2-one?
5-tert-butyl-3-[2-(3,4-dimethoxyphenyl)acetyl]-1,3-benzoxazol-2-one has a molecular weight of 369.42 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[2-(3,4-dimethoxyphenyl)acetyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 20965422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).