2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid

C13H11BrClNO3 — CID 107942088

IUPAC2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
SMILESCC(C)c1nc(-c2cc(Cl)cc(Br)c2)oc1C(=O)O
InChIInChI=1S/C13H11BrClNO3/c1-6(2)10-11(13(17)18)19-12(16-10)7-3-8(14)5-9(15)4-7/h3-6H,1-2H3,(H,17,18)
InChIKeyYPIVUVCQQPCVDU-UHFFFAOYSA-N
MW344.59 g/mol
LogP4.58
Rot. Bonds3

About 2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid

2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid (PubChem CID 107942088) has the molecular formula C13H11BrClNO3 and a molecular weight of 344.59 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
PubChem CID107942088
Molecular FormulaC13H11BrClNO3
Molecular Weight344.59 g/mol
Exact Mass342.96
IUPAC Name2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
SMILESCC(C)c1nc(-c2cc(Cl)cc(Br)c2)oc1C(=O)O
InChIInChI=1S/C13H11BrClNO3/c1-6(2)10-11(13(17)18)19-12(16-10)7-3-8(14)5-9(15)4-7/h3-6H,1-2H3,(H,17,18)
InChIKeyYPIVUVCQQPCVDU-UHFFFAOYSA-N
XLogP4.58
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.59
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-5-chlorophenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylic acid
CID 107942093
2-(3-bromo-5-chlorophenyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 107942103
2-(5-bromofuran-2-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373776
2-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373702
2-(2-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373683
2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
CID 107944004
2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373711
2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198896
2-(2-methylpyrazol-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373627
2-(3,5-dibromophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 107974660
2-bromo-5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazole
CID 107944228
ethyl 2-(3-chloro-4-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371371

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid (CID 107942088) is 2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid is CC(C)c1nc(-c2cc(Cl)cc(Br)c2)oc1C(=O)O.
What is the InChIKey of 2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The InChIKey is YPIVUVCQQPCVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO3/c1-6(2)10-11(13(17)18)19-12(16-10)7-3-8(14)5-9(15)4-7/h3-6H,1-2H3,(H,17,18).
What are the key properties of 2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid has a molecular weight of 344.59 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 107942088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).