[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate

C21H22N2O4 — CID 55522496

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate
SMILESCC(C)Cc1noc(COC(=O)c2ccccc2COc2ccccc2)n1
InChIInChI=1S/C21H22N2O4/c1-15(2)12-19-22-20(27-23-19)14-26-21(24)18-11-7-6-8-16(18)13-25-17-9-4-3-5-10-17/h3-11,15H,12-14H2,1-2H3
InChIKeyAVTONZRMHCGBJE-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.20
Rot. Bonds8

About [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate (PubChem CID 55522496) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate
PubChem CID55522496
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate
SMILESCC(C)Cc1noc(COC(=O)c2ccccc2COc2ccccc2)n1
InChIInChI=1S/C21H22N2O4/c1-15(2)12-19-22-20(27-23-19)14-26-21(24)18-11-7-6-8-16(18)13-25-17-9-4-3-5-10-17/h3-11,15H,12-14H2,1-2H3
InChIKeyAVTONZRMHCGBJE-UHFFFAOYSA-N
XLogP4.20
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate
CID 30393854
2-[4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]acetic acid
CID 43243859
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 55521981
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55521984
1-[4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 47019668
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate
CID 55522592
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55522681
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylfuran-2-carboxylate
CID 55643888
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-ethoxybenzoate
CID 35481608
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 16781340
(2S)-N-[[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylpropanamide
CID 92903063

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate (CID 55522496) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate is CC(C)Cc1noc(COC(=O)c2ccccc2COc2ccccc2)n1.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate?
The InChIKey is AVTONZRMHCGBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-15(2)12-19-22-20(27-23-19)14-26-21(24)18-11-7-6-8-16(18)13-25-17-9-4-3-5-10-17/h3-11,15H,12-14H2,1-2H3.
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate has a molecular weight of 366.42 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate is sourced from PubChem (CID 55522496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).