3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid

C22H15ClN2O4 — CID 11486592

IUPAC3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2noc(-c3ccc(COc4ccc(Cl)cc4)cc3)n2)c1
InChIInChI=1S/C22H15ClN2O4/c23-18-8-10-19(11-9-18)28-13-14-4-6-15(7-5-14)21-24-20(25-29-21)16-2-1-3-17(12-16)22(26)27/h1-12H,13H2,(H,26,27)
InChIKeyRIUXKFMJPSWRRT-UHFFFAOYSA-N
MW406.83 g/mol
LogP5.33
Rot. Bonds6

About 3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid

3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 11486592) has the molecular formula C22H15ClN2O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is 3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID11486592
Molecular FormulaC22H15ClN2O4
Molecular Weight406.83 g/mol
Exact Mass406.07
IUPAC Name3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2noc(-c3ccc(COc4ccc(Cl)cc4)cc3)n2)c1
InChIInChI=1S/C22H15ClN2O4/c23-18-8-10-19(11-9-18)28-13-14-4-6-15(7-5-14)21-24-20(25-29-21)16-2-1-3-17(12-16)22(26)27/h1-12H,13H2,(H,26,27)
InChIKeyRIUXKFMJPSWRRT-UHFFFAOYSA-N
XLogP5.33
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.83
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 42851419
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11818444
N-[(4-chlorophenyl)methyl]-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 25238051
3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11357624
5-(4-methylphenyl)-3-(3-phenylmethoxyphenyl)-1,2,4-oxadiazole
CID 42851376
[3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-piperidin-1-ylmethanone
CID 50779143
2-[3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-N-phenylacetamide
CID 45032423
3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 23008157
3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 63024100
2-[4-[5-[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328648
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 11486592) is 3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(O)c1cccc(-c2noc(-c3ccc(COc4ccc(Cl)cc4)cc3)n2)c1.
What is the InChIKey of 3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is RIUXKFMJPSWRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O4/c23-18-8-10-19(11-9-18)28-13-14-4-6-15(7-5-14)21-24-20(25-29-21)16-2-1-3-17(12-16)22(26)27/h1-12H,13H2,(H,26,27).
What are the key properties of 3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 406.83 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 11486592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).