2-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dimethylpyrrol-1-yl]acetic acid

C16H14ClN3O3 — CID 53211884

IUPAC2-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dimethylpyrrol-1-yl]acetic acid
SMILESCc1cc(C)n(CC(=O)O)c1-c1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C16H14ClN3O3/c1-9-7-10(2)20(8-13(21)22)14(9)16-19-18-15(23-16)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyPPSRHURDYNQUCY-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.56
Rot. Bonds4

About 2-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dimethylpyrrol-1-yl]acetic acid

2-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dimethylpyrrol-1-yl]acetic acid (PubChem CID 53211884) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dimethylpyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dimethylpyrrol-1-yl]acetic acid
PubChem CID53211884
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name2-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dimethylpyrrol-1-yl]acetic acid
SMILESCc1cc(C)n(CC(=O)O)c1-c1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C16H14ClN3O3/c1-9-7-10(2)20(8-13(21)22)14(9)16-19-18-15(23-16)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyPPSRHURDYNQUCY-UHFFFAOYSA-N
XLogP3.56
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-dimethyl-2-(5-propyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]acetic acid
CID 53211881
4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 126755771
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid
CID 43238084
2-(4-chlorophenyl)-5-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-1,3,4-oxadiazole
CID 99962742
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1124859
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
CID 7254564
2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 4961939
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 112783805
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7023539
N-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzamide
CID 110321629
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N',N'-diphenylacetohydrazide
CID 3947725
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid
CID 43466953

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dimethylpyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dimethylpyrrol-1-yl]acetic acid (CID 53211884) is 2-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dimethylpyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dimethylpyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dimethylpyrrol-1-yl]acetic acid is Cc1cc(C)n(CC(=O)O)c1-c1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dimethylpyrrol-1-yl]acetic acid?
The InChIKey is PPSRHURDYNQUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-9-7-10(2)20(8-13(21)22)14(9)16-19-18-15(23-16)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dimethylpyrrol-1-yl]acetic acid?
2-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dimethylpyrrol-1-yl]acetic acid has a molecular weight of 331.76 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dimethylpyrrol-1-yl]acetic acid is sourced from PubChem (CID 53211884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).