2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetic acid

C25H22N2O5 — CID 59495631

IUPAC2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetic acid
SMILESCOCc1cc(-c2nc(-c3cccc(OCC(=O)O)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C25H22N2O5/c1-16-6-3-4-9-21(16)22-11-10-18(12-19(22)14-30-2)25-26-24(27-32-25)17-7-5-8-20(13-17)31-15-23(28)29/h3-13H,14-15H2,1-2H3,(H,28,29)
InChIKeyGWRVDONABPBFQU-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.99
Rot. Bonds8

About 2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetic acid

2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetic acid (PubChem CID 59495631) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetic acid
PubChem CID59495631
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetic acid
SMILESCOCc1cc(-c2nc(-c3cccc(OCC(=O)O)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C25H22N2O5/c1-16-6-3-4-9-21(16)22-11-10-18(12-19(22)14-30-2)25-26-24(27-32-25)17-7-5-8-20(13-17)31-15-23(28)29/h3-13H,14-15H2,1-2H3,(H,28,29)
InChIKeyGWRVDONABPBFQU-UHFFFAOYSA-N
XLogP4.99
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-(5-(3-Cyano-4-isopropyloxyphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11689680
3-(3-Methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)butanoic acid
CID 11496072
2-Methyl-3-(3-methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)propanoic acid
CID 11662328
3-(3-Methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)propanoic acid
CID 24825338
(1S,2S)-2-(3-methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)cyclopropane-1-carboxylic acid
CID 24825340
(1S,2S)-2-(4-{5-[3-cyano-4-(propan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 24825341
(1S,2R)-2-(4-{5-[3-cyano-4-(propan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 24825342
trans-(1R,2R)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 44439850
4-[3-(5-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-2-ethylphenyl]butanoic acid
CID 49848139
3-(4-(5-(4-Isopropoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11646599
3-(4-(5-(3-Cyano-4-(2,2,2-trifluoroethoxy)phenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 16038017
3-(4-(5-(4-Ethoxy-3-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 44412867

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetic acid (CID 59495631) is 2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetic acid is COCc1cc(-c2nc(-c3cccc(OCC(=O)O)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of 2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetic acid?
The InChIKey is GWRVDONABPBFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-16-6-3-4-9-21(16)22-11-10-18(12-19(22)14-30-2)25-26-24(27-32-25)17-7-5-8-20(13-17)31-15-23(28)29/h3-13H,14-15H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetic acid?
2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetic acid has a molecular weight of 430.46 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetic acid is sourced from PubChem (CID 59495631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).