4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid

C15H17ClN2O4 — CID 118337274

IUPAC4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(Cl)cc1-c1nnc(CC(C)(C)CC(=O)O)o1
InChIInChI=1S/C15H17ClN2O4/c1-15(2,8-13(19)20)7-12-17-18-14(22-12)10-6-9(16)4-5-11(10)21-3/h4-6H,7-8H2,1-3H3,(H,19,20)
InChIKeyFYFKKQGESIWMBM-UHFFFAOYSA-N
MW324.76 g/mol
LogP3.44
Rot. Bonds6

About 4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid

4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 118337274) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is 4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID118337274
Molecular FormulaC15H17ClN2O4
Molecular Weight324.76 g/mol
Exact Mass324.09
IUPAC Name4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(Cl)cc1-c1nnc(CC(C)(C)CC(=O)O)o1
InChIInChI=1S/C15H17ClN2O4/c1-15(2,8-13(19)20)7-12-17-18-14(22-12)10-6-9(16)4-5-11(10)21-3/h4-6H,7-8H2,1-3H3,(H,19,20)
InChIKeyFYFKKQGESIWMBM-UHFFFAOYSA-N
XLogP3.44
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62933767
4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62933251
4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 107940461
methyl 5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685401
2-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62163424
2-(5-chloro-2-methoxyphenyl)-5-iodo-1,3,4-oxadiazole
CID 114771469
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62934626
6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid
CID 158207576
2-bromo-5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazole
CID 114771081
3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55182108
3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62934117
N-(5-chloro-2-methoxyphenyl)-3-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334804

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (CID 118337274) is 4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is COc1ccc(Cl)cc1-c1nnc(CC(C)(C)CC(=O)O)o1.
What is the InChIKey of 4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is FYFKKQGESIWMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4/c1-15(2,8-13(19)20)7-12-17-18-14(22-12)10-6-9(16)4-5-11(10)21-3/h4-6H,7-8H2,1-3H3,(H,19,20).
What are the key properties of 4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 324.76 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 118337274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).