methyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate

C21H23N3O5 — CID 8569543

IUPACmethyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(C(=O)COc2ccc(-c3nnco3)cc2)c1C
InChIInChI=1S/C21H23N3O5/c1-14-11-18(15(2)24(14)10-4-5-20(26)27-3)19(25)12-28-17-8-6-16(7-9-17)21-23-22-13-29-21/h6-9,11,13H,4-5,10,12H2,1-3H3
InChIKeyRQKSJHVQXPNOCS-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.37
Rot. Bonds9

About methyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate

methyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate (PubChem CID 8569543) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate
PubChem CID8569543
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(C(=O)COc2ccc(-c3nnco3)cc2)c1C
InChIInChI=1S/C21H23N3O5/c1-14-11-18(15(2)24(14)10-4-5-20(26)27-3)19(25)12-28-17-8-6-16(7-9-17)21-23-22-13-29-21/h6-9,11,13H,4-5,10,12H2,1-3H3
InChIKeyRQKSJHVQXPNOCS-UHFFFAOYSA-N
XLogP3.37
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate with MolForge

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Related Compounds

methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate
CID 7817035
1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
CID 7555994
methyl 3-[3-[2-(4-cyanophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7818819
methyl 3-[3-[2-(4-carbamoylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7931649
2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-1-(2,4,5-trimethylphenyl)ethanone
CID 4826899
4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7503388
N-methyl-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetamide
CID 8001302
methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate
CID 2094136
methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate
CID 7960058
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316914
[2-[1-(4-methoxy-4-oxobutyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953744
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 55306547

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate (CID 8569543) is methyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate is COC(=O)CCCn1c(C)cc(C(=O)COc2ccc(-c3nnco3)cc2)c1C.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate?
The InChIKey is RQKSJHVQXPNOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14-11-18(15(2)24(14)10-4-5-20(26)27-3)19(25)12-28-17-8-6-16(7-9-17)21-23-22-13-29-21/h6-9,11,13H,4-5,10,12H2,1-3H3.
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate?
methyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate has a molecular weight of 397.43 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate is sourced from PubChem (CID 8569543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).