2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid

C15H15ClN2O4 — CID 119164210

IUPAC2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid
SMILESCc1noc(C)c1CCC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C15H15ClN2O4/c1-8-11(9(2)22-18-8)5-6-14(19)17-10-3-4-12(15(20)21)13(16)7-10/h3-4,7H,5-6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyMKSAVQAITKMZEL-UHFFFAOYSA-N
MW322.75 g/mol
LogP3.21
Rot. Bonds5

About 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid

2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid (PubChem CID 119164210) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid
PubChem CID119164210
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Name2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid
SMILESCc1noc(C)c1CCC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C15H15ClN2O4/c1-8-11(9(2)22-18-8)5-6-14(19)17-10-3-4-12(15(20)21)13(16)7-10/h3-4,7H,5-6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyMKSAVQAITKMZEL-UHFFFAOYSA-N
XLogP3.21
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-fluoro-4-methylphenyl)propanamide
CID 8623625
N-(2,6-dichlorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 110651196
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 61221265
5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-2-methoxy-N,N-dimethylbenzamide
CID 131910828
N-(5-bromonaphthalen-2-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 146021965
N-(4-chlorophenyl)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzamide
CID 55467217
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009413
2-chloro-4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoic acid
CID 61398577
2-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]phenyl]acetic acid
CID 119218412
2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 119164233
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(6-propan-2-yloxy-3-pyridinyl)propanamide
CID 75461759
N-(3,4-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide
CID 26085736

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid (CID 119164210) is 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid is Cc1noc(C)c1CCC(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid?
The InChIKey is MKSAVQAITKMZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c1-8-11(9(2)22-18-8)5-6-14(19)17-10-3-4-12(15(20)21)13(16)7-10/h3-4,7H,5-6H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid?
2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid has a molecular weight of 322.75 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 119164210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).