2-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid

C16H19NO3 — CID 114373559

IUPAC2-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
SMILESCc1ccc(CCc2nc(C(C)C)c(C(=O)O)o2)cc1
InChIInChI=1S/C16H19NO3/c1-10(2)14-15(16(18)19)20-13(17-14)9-8-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyPMSVECORBKEBMT-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.59
Rot. Bonds5

About 2-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid

2-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid (PubChem CID 114373559) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
PubChem CID114373559
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
SMILESCc1ccc(CCc2nc(C(C)C)c(C(=O)O)o2)cc1
InChIInChI=1S/C16H19NO3/c1-10(2)14-15(16(18)19)20-13(17-14)9-8-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyPMSVECORBKEBMT-UHFFFAOYSA-N
XLogP3.59
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid (CID 114373559) is 2-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid is Cc1ccc(CCc2nc(C(C)C)c(C(=O)O)o2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The InChIKey is PMSVECORBKEBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10(2)14-15(16(18)19)20-13(17-14)9-8-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
2-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114373559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).