3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

C22H19N3O6 — CID 67332600

IUPAC3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
SMILESCOc1ccc(-c2nc(COc3ccc(C(CC(=O)O)c4ccon4)cc3)no2)cc1
InChIInChI=1S/C22H19N3O6/c1-28-16-6-4-15(5-7-16)22-23-20(25-31-22)13-29-17-8-2-14(3-9-17)18(12-21(26)27)19-10-11-30-24-19/h2-11,18H,12-13H2,1H3,(H,26,27)
InChIKeyDRPXECMGCVJKNQ-UHFFFAOYSA-N
MW421.41 g/mol
LogP3.92
Rot. Bonds9

About 3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (PubChem CID 67332600) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is 3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
PubChem CID67332600
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
SMILESCOc1ccc(-c2nc(COc3ccc(C(CC(=O)O)c4ccon4)cc3)no2)cc1
InChIInChI=1S/C22H19N3O6/c1-28-16-6-4-15(5-7-16)22-23-20(25-31-22)13-29-17-8-2-14(3-9-17)18(12-21(26)27)19-10-11-30-24-19/h2-11,18H,12-13H2,1H3,(H,26,27)
InChIKeyDRPXECMGCVJKNQ-UHFFFAOYSA-N
XLogP3.92
TPSA120.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 59300678
3-[(4-methoxyphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 42692255
(3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 24897890
ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
CID 162128873
5-phenyl-3-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 42692252
(3R)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 24897466
3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 78878775
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate
CID 60562016
(3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 144624243
(3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 71122302
methyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 38901917
5-(3-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 42692369

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The IUPAC name of 3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (CID 67332600) is 3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.
What is the SMILES notation for 3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The canonical SMILES for 3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is COc1ccc(-c2nc(COc3ccc(C(CC(=O)O)c4ccon4)cc3)no2)cc1.
What is the InChIKey of 3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The InChIKey is DRPXECMGCVJKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-28-16-6-4-15(5-7-16)22-23-20(25-31-22)13-29-17-8-2-14(3-9-17)18(12-21(26)27)19-10-11-30-24-19/h2-11,18H,12-13H2,1H3,(H,26,27).
What are the key properties of 3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid has a molecular weight of 421.41 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is sourced from PubChem (CID 67332600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).