3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride

C13H13Cl2NO3 — CID 70609031

IUPAC3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride
SMILESCc1onc(CCc2ccc(Cl)cc2)c1C(=O)O.Cl
InChIInChI=1S/C13H12ClNO3.ClH/c1-8-12(13(16)17)11(15-18-8)7-4-9-2-5-10(14)6-3-9;/h2-3,5-6H,4,7H2,1H3,(H,16,17);1H
InChIKeyLSFRNVWOICIJFU-UHFFFAOYSA-N
MW302.16 g/mol
LogP3.54
Rot. Bonds4

About 3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride

3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride (PubChem CID 70609031) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride
PubChem CID70609031
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride
SMILESCc1onc(CCc2ccc(Cl)cc2)c1C(=O)O.Cl
InChIInChI=1S/C13H12ClNO3.ClH/c1-8-12(13(16)17)11(15-18-8)7-4-9-2-5-10(14)6-3-9;/h2-3,5-6H,4,7H2,1H3,(H,16,17);1H
InChIKeyLSFRNVWOICIJFU-UHFFFAOYSA-N
XLogP3.54
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carbonyl chloride
CID 54279126
3-ethyl-5-methyl-1,2-oxazole-4-carboxylic acid
CID 2063310
3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
CID 138003729
N-[2-(4-chlorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2078310
N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 715469
3-(3-ethoxypropyl)-5-methyl-1,2-oxazole-4-carboxylic acid
CID 165465449
N'-[2-(4-chlorophenyl)acetyl]-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 29227737
3-[(3-chloro-N,4-dimethylanilino)methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
CID 146134926
3-(5-chloro-2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
CID 114866743
N-[2-(4-chlorophenyl)ethyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxamide
CID 110246506
N-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35702435
3-(2-amino-2-carboxyethyl)-5-methyl-1,2-oxazole-4-carboxylic acid
CID 10398313

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride (CID 70609031) is 3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride is Cc1onc(CCc2ccc(Cl)cc2)c1C(=O)O.Cl.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride?
The InChIKey is LSFRNVWOICIJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3.ClH/c1-8-12(13(16)17)11(15-18-8)7-4-9-2-5-10(14)6-3-9;/h2-3,5-6H,4,7H2,1H3,(H,16,17);1H.
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride?
3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride has a molecular weight of 302.16 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 70609031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).