ethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate

C30H31N3O5 — CID 66677470

IUPACethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)Cc1cccc(-c2noc(-c3ccc(-c4ccccc4C)c(COC)c3)n2)c1
InChIInChI=1S/C30H31N3O5/c1-4-37-28(35)14-15-31-27(34)17-21-9-7-10-22(16-21)29-32-30(38-33-29)23-12-13-26(24(18-23)19-36-3)25-11-6-5-8-20(25)2/h5-13,16,18H,4,14-15,17,19H2,1-3H3,(H,31,34)
InChIKeyHWQMAFZQQLAOOR-UHFFFAOYSA-N
MW513.59 g/mol
LogP5.14
Rot. Bonds11

About ethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate

ethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate (PubChem CID 66677470) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is ethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate
PubChem CID66677470
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Nameethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)Cc1cccc(-c2noc(-c3ccc(-c4ccccc4C)c(COC)c3)n2)c1
InChIInChI=1S/C30H31N3O5/c1-4-37-28(35)14-15-31-27(34)17-21-9-7-10-22(16-21)29-32-30(38-33-29)23-12-13-26(24(18-23)19-36-3)25-11-6-5-8-20(25)2/h5-13,16,18H,4,14-15,17,19H2,1-3H3,(H,31,34)
InChIKeyHWQMAFZQQLAOOR-UHFFFAOYSA-N
XLogP5.14
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate (CID 66677470) is ethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)Cc1cccc(-c2noc(-c3ccc(-c4ccccc4C)c(COC)c3)n2)c1.
What is the InChIKey of ethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate?
The InChIKey is HWQMAFZQQLAOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-4-37-28(35)14-15-31-27(34)17-21-9-7-10-22(16-21)29-32-30(38-33-29)23-12-13-26(24(18-23)19-36-3)25-11-6-5-8-20(25)2/h5-13,16,18H,4,14-15,17,19H2,1-3H3,(H,31,34).
What are the key properties of ethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate?
ethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate has a molecular weight of 513.59 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate is sourced from PubChem (CID 66677470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).