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

C13H12ClNO4 — CID 114373845

IUPAC2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
SMILESCOCc1nc(-c2ccc(C)c(Cl)c2)oc1C(=O)O
InChIInChI=1S/C13H12ClNO4/c1-7-3-4-8(5-9(7)14)12-15-10(6-18-2)11(19-12)13(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyBYVYPWFZQJYZOX-UHFFFAOYSA-N
MW281.69 g/mol
LogP3.15
Rot. Bonds4

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

2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114373845) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID114373845
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Name2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
SMILESCOCc1nc(-c2ccc(C)c(Cl)c2)oc1C(=O)O
InChIInChI=1S/C13H12ClNO4/c1-7-3-4-8(5-9(7)14)12-15-10(6-18-2)11(19-12)13(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyBYVYPWFZQJYZOX-UHFFFAOYSA-N
XLogP3.15
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-dichlorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373828
2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373861
2-[3-(difluoromethoxy)phenyl]-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373848
2-(3-methoxy-4-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 114373410
methyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
CID 114371667
4-(methoxymethyl)-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 114374014
2-(2-bromo-6-fluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114561293
4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 114373942
ethyl 2-(3-chloro-4-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371371
2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842561
2-(2,4-dimethoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373867
2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114033584

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid (CID 114373845) is 2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid is COCc1nc(-c2ccc(C)c(Cl)c2)oc1C(=O)O.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is BYVYPWFZQJYZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-7-3-4-8(5-9(7)14)12-15-10(6-18-2)11(19-12)13(16)17/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid?
2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 281.69 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114373845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).