3-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride

C13H12ClNO4 — CID 82371450

IUPAC3-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
SMILESCOc1ccc(-c2noc(C)c2C(=O)Cl)c(OC)c1
InChIInChI=1S/C13H12ClNO4/c1-7-11(13(14)16)12(15-19-7)9-5-4-8(17-2)6-10(9)18-3/h4-6H,1-3H3
InChIKeyAKRLFSWVUWBIRJ-UHFFFAOYSA-N
MW281.70 g/mol
LogP3.05
Rot. Bonds4

About 3-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride

3-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride (PubChem CID 82371450) has the molecular formula C13H12ClNO4 and a molecular weight of 281.70 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
PubChem CID82371450
Molecular FormulaC13H12ClNO4
Molecular Weight281.70 g/mol
Exact Mass281.05
IUPAC Name3-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
SMILESCOc1ccc(-c2noc(C)c2C(=O)Cl)c(OC)c1
InChIInChI=1S/C13H12ClNO4/c1-7-11(13(14)16)12(15-19-7)9-5-4-8(17-2)6-10(9)18-3/h4-6H,1-3H3
InChIKeyAKRLFSWVUWBIRJ-UHFFFAOYSA-N
XLogP3.05
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
CID 82371391
3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7446909
N-[4-(2,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 155918957
3-(2-methoxy-4,5-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
CID 82371650
3-(2-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 50805759
3-(2,4-dimethoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 82296819
5-(2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 16792916
2-(2,4-dimethoxyphenyl)-4-methylpyridine-3-carboxylic acid
CID 102275828
bis[3-(3-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 174684949
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 9477075
3-(2-chloro-6-fluorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 46590142
3-(2,4-dimethoxyphenyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527886

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride (CID 82371450) is 3-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride is COc1ccc(-c2noc(C)c2C(=O)Cl)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride?
The InChIKey is AKRLFSWVUWBIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-7-11(13(14)16)12(15-19-7)9-5-4-8(17-2)6-10(9)18-3/h4-6H,1-3H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride?
3-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride has a molecular weight of 281.70 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 82371450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).