3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid

C20H29NO4 — CID 136947724

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)=NOC1(C)C(=O)O
InChIInChI=1S/C20H29NO4/c1-11-15(21-25-20(11,8)17(23)24)12-9-13(18(2,3)4)16(22)14(10-12)19(5,6)7/h9-11,22H,1-8H3,(H,23,24)
InChIKeyAJCBKRYMFDJARI-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.20
Rot. Bonds2

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid

3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 136947724) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID136947724
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)=NOC1(C)C(=O)O
InChIInChI=1S/C20H29NO4/c1-11-15(21-25-20(11,8)17(23)24)12-9-13(18(2,3)4)16(22)14(10-12)19(5,6)7/h9-11,22H,1-8H3,(H,23,24)
InChIKeyAJCBKRYMFDJARI-UHFFFAOYSA-N
XLogP4.20
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzene;2,6-ditert-butyl-4-phenylphenol
CID 175516792
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane
CID 174441620
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol
CID 88528140
5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde
CID 174264390
2,6-ditert-butyl-4-(1,3-oxazol-4-yl)phenol
CID 173339981
bis(2,6-ditert-butyl-4-methylphenol);bis(1,2,3,4,5-pentamethylcyclopentane);samarium
CID 23229297
CID 153384878
CID 153384878
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
N-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanamide
CID 171977413
2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid
CID 88656141
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid
CID 91194575

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid (CID 136947724) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid is CC1C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)=NOC1(C)C(=O)O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is AJCBKRYMFDJARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-11-15(21-25-20(11,8)17(23)24)12-9-13(18(2,3)4)16(22)14(10-12)19(5,6)7/h9-11,22H,1-8H3,(H,23,24).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 347.46 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 136947724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).