ethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate

C24H27N3O7 — CID 2978846

IUPACethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)cc1
InChIInChI=1S/C24H27N3O7/c1-5-33-24(29)15-9-11-17(12-10-15)25-20(28)7-6-8-21-26-23(27-34-21)16-13-18(30-2)22(32-4)19(14-16)31-3/h9-14H,5-8H2,1-4H3,(H,25,28)
InChIKeyYIWQHKGWWGKSTP-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.90
Rot. Bonds11

About ethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate

ethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate (PubChem CID 2978846) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is ethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate
PubChem CID2978846
Molecular FormulaC24H27N3O7
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Nameethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)cc1
InChIInChI=1S/C24H27N3O7/c1-5-33-24(29)15-9-11-17(12-10-15)25-20(28)7-6-8-21-26-23(27-34-21)16-13-18(30-2)22(32-4)19(14-16)31-3/h9-14H,5-8H2,1-4H3,(H,25,28)
InChIKeyYIWQHKGWWGKSTP-UHFFFAOYSA-N
XLogP3.90
TPSA122.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate
CID 17101301
4-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid
CID 46263757
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-hydroxyphenyl)butanamide
CID 46263763
N-(4-chlorophenyl)-4-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 3161763
4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide
CID 2985774
ethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
CID 666398
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)butanamide
CID 46263765
N-(3-methoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3159529
N-(3-methoxypropyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 4887245
N-(3-chlorophenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 2026139
N-(3-fluorophenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3340996
4-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid
CID 17234719

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate?
The IUPAC name of ethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate (CID 2978846) is ethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate?
The canonical SMILES for ethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)cc1.
What is the InChIKey of ethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate?
The InChIKey is YIWQHKGWWGKSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O7/c1-5-33-24(29)15-9-11-17(12-10-15)25-20(28)7-6-8-21-26-23(27-34-21)16-13-18(30-2)22(32-4)19(14-16)31-3/h9-14H,5-8H2,1-4H3,(H,25,28).
What are the key properties of ethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate?
ethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate has a molecular weight of 469.49 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate is sourced from PubChem (CID 2978846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).