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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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).