2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid

C14H14ClNO3 — CID 114373711

IUPAC2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
SMILESCc1cccc(-c2nc(C(C)C)c(C(=O)O)o2)c1Cl
InChIInChI=1S/C14H14ClNO3/c1-7(2)11-12(14(17)18)19-13(16-11)9-6-4-5-8(3)10(9)15/h4-7H,1-3H3,(H,17,18)
InChIKeyPXEMSSNRLQMOCS-UHFFFAOYSA-N
MW279.72 g/mol
LogP4.13
Rot. Bonds3

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

2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid (PubChem CID 114373711) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
PubChem CID114373711
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
SMILESCc1cccc(-c2nc(C(C)C)c(C(=O)O)o2)c1Cl
InChIInChI=1S/C14H14ClNO3/c1-7(2)11-12(14(17)18)19-13(16-11)9-6-4-5-8(3)10(9)15/h4-7H,1-3H3,(H,17,18)
InChIKeyPXEMSSNRLQMOCS-UHFFFAOYSA-N
XLogP4.13
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373683
2-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373702
dimethyl 2-(2-chloro-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953690
2-(1-benzofuran-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373445
2-(5-bromofuran-2-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373776
2-(2,3-dichlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842536
2-(2-methylpyrazol-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373627
2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 107942088
2-(2-chloro-3-fluorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 113459765
ethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371604
4-(difluoromethyl)-2-(2-methyl-3-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 103198835
2-(2-bromo-3-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 107984237

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid (CID 114373711) is 2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid is Cc1cccc(-c2nc(C(C)C)c(C(=O)O)o2)c1Cl.
What is the InChIKey of 2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The InChIKey is PXEMSSNRLQMOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-7(2)11-12(14(17)18)19-13(16-11)9-6-4-5-8(3)10(9)15/h4-7H,1-3H3,(H,17,18).
What are the key properties of 2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid has a molecular weight of 279.72 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114373711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).