methyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate

C21H25N3O6 — CID 11811759

IUPACmethyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate
SMILESCOC(=O)N1N=C(c2ccc(N(C)C)cc2)OC1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H25N3O6/c1-23(2)15-9-7-13(8-10-15)19-22-24(21(25)29-6)20(30-19)14-11-16(26-3)18(28-5)17(12-14)27-4/h7-12,20H,1-6H3
InChIKeyCCTVKOIIXIGMIO-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.24
Rot. Bonds6

About methyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate

methyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate (PubChem CID 11811759) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate
PubChem CID11811759
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Namemethyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate
SMILESCOC(=O)N1N=C(c2ccc(N(C)C)cc2)OC1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H25N3O6/c1-23(2)15-9-7-13(8-10-15)19-22-24(21(25)29-6)20(30-19)14-11-16(26-3)18(28-5)17(12-14)27-4/h7-12,20H,1-6H3
InChIKeyCCTVKOIIXIGMIO-UHFFFAOYSA-N
XLogP3.24
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate with MolForge

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Related Compounds

A-105972
CID 9886411
Methyl 5-(3-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carboxylate
CID 141733337
Methyl 5-(3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carboxylate
CID 141733348
1-[5-[3-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 9801063
N-[2-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]-2-oxoethyl]acetamide
CID 9804089
[2-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]-2-oxoethyl] acetate
CID 9868705
1-[5-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 9908190
N,N-dimethyl-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline
CID 9928631
1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]-2-hydroxyethanone
CID 9931655
1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 10023857
1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone
CID 10873415
2-amino-1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 10905756

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate?
The IUPAC name of methyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate (CID 11811759) is methyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate?
The canonical SMILES for methyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate is COC(=O)N1N=C(c2ccc(N(C)C)cc2)OC1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate?
The InChIKey is CCTVKOIIXIGMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-23(2)15-9-7-13(8-10-15)19-22-24(21(25)29-6)20(30-19)14-11-16(26-3)18(28-5)17(12-14)27-4/h7-12,20H,1-6H3.
What are the key properties of methyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate?
methyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 11811759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).