[4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylcarbamoyl]phenyl] acetate

C23H25N3O6 — CID 1253864

IUPAC[4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylcarbamoyl]phenyl] acetate
SMILESCOc1ccc(-c2noc(CN(C(=O)c3ccc(OC(C)=O)cc3)C(C)C)n2)cc1OC
InChIInChI=1S/C23H25N3O6/c1-14(2)26(23(28)16-6-9-18(10-7-16)31-15(3)27)13-21-24-22(25-32-21)17-8-11-19(29-4)20(12-17)30-5/h6-12,14H,13H2,1-5H3
InChIKeyFLDXMPBOQKSGES-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.73
Rot. Bonds8

About [4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylcarbamoyl]phenyl] acetate

[4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylcarbamoyl]phenyl] acetate (PubChem CID 1253864) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is [4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylcarbamoyl]phenyl] acetate
PubChem CID1253864
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name[4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylcarbamoyl]phenyl] acetate
SMILESCOc1ccc(-c2noc(CN(C(=O)c3ccc(OC(C)=O)cc3)C(C)C)n2)cc1OC
InChIInChI=1S/C23H25N3O6/c1-14(2)26(23(28)16-6-9-18(10-7-16)31-15(3)27)13-21-24-22(25-32-21)17-8-11-19(29-4)20(12-17)30-5/h6-12,14H,13H2,1-5H3
InChIKeyFLDXMPBOQKSGES-UHFFFAOYSA-N
XLogP3.73
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylcarbamoyl]phenyl] acetate?
The IUPAC name of [4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylcarbamoyl]phenyl] acetate (CID 1253864) is [4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylcarbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylcarbamoyl]phenyl] acetate is COc1ccc(-c2noc(CN(C(=O)c3ccc(OC(C)=O)cc3)C(C)C)n2)cc1OC.
What is the InChIKey of [4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylcarbamoyl]phenyl] acetate?
The InChIKey is FLDXMPBOQKSGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-14(2)26(23(28)16-6-9-18(10-7-16)31-15(3)27)13-21-24-22(25-32-21)17-8-11-19(29-4)20(12-17)30-5/h6-12,14H,13H2,1-5H3.
What are the key properties of [4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylcarbamoyl]phenyl] acetate?
[4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylcarbamoyl]phenyl] acetate has a molecular weight of 439.47 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 1253864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).