2-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-oxazole-4-carboxylic acid

C18H23NO3 — CID 172634567

IUPAC2-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(C)CC(C)(C)c1ccc(-c2nc(C(=O)O)co2)cc1
InChIInChI=1S/C18H23NO3/c1-17(2,3)11-18(4,5)13-8-6-12(7-9-13)15-19-14(10-22-15)16(20)21/h6-10H,11H2,1-5H3,(H,20,21)
InChIKeyIMWLSXDVOAWMOR-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.75
Rot. Bonds4

About 2-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-oxazole-4-carboxylic acid

2-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 172634567) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-oxazole-4-carboxylic acid
PubChem CID172634567
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(C)CC(C)(C)c1ccc(-c2nc(C(=O)O)co2)cc1
InChIInChI=1S/C18H23NO3/c1-17(2,3)11-18(4,5)13-8-6-12(7-9-13)15-19-14(10-22-15)16(20)21/h6-10H,11H2,1-5H3,(H,20,21)
InChIKeyIMWLSXDVOAWMOR-UHFFFAOYSA-N
XLogP4.75
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-cyanophenyl)-1,3-oxazole-4-carboxylic acid
CID 62234615
1-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethanone
CID 115084506
2-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole-4-carboxylic acid
CID 139295221
2-(6-chloro-3-pyridinyl)-1,3-oxazole-4-carboxylic acid
CID 88510664
N-ethyl-N-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 84553366
1-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanone
CID 115084507
3-[propyl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid
CID 84558170
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
CID 84558132
2-(2,3-dihydro-1H-inden-5-yl)-1,3-oxazole-4-carboxylic acid
CID 62234498
2-[4-(4-methyl-1,3-oxazol-2-yl)phenyl]propan-2-ol
CID 84682769
2-(4-tert-butylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953817
3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid
CID 91644907

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-oxazole-4-carboxylic acid (CID 172634567) is 2-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-oxazole-4-carboxylic acid is CC(C)(C)CC(C)(C)c1ccc(-c2nc(C(=O)O)co2)cc1.
What is the InChIKey of 2-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is IMWLSXDVOAWMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-17(2,3)11-18(4,5)13-8-6-12(7-9-13)15-19-14(10-22-15)16(20)21/h6-10H,11H2,1-5H3,(H,20,21).
What are the key properties of 2-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-oxazole-4-carboxylic acid?
2-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 172634567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).