ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-(5-oxopentyl)-1,2,4-oxadiazol-5-yl]butanoate

C20H24N2O6 — CID 59988780

IUPACethyl 3-(1,3-benzodioxol-5-yl)-4-[3-(5-oxopentyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)CC(Cc1nc(CCCCC=O)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N2O6/c1-2-25-20(24)12-15(14-7-8-16-17(10-14)27-13-26-16)11-19-21-18(22-28-19)6-4-3-5-9-23/h7-10,15H,2-6,11-13H2,1H3
InChIKeyULZQJBOWFAOMPU-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.99
Rot. Bonds11

About ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-(5-oxopentyl)-1,2,4-oxadiazol-5-yl]butanoate

ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-(5-oxopentyl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 59988780) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-(5-oxopentyl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzodioxol-5-yl)-4-[3-(5-oxopentyl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID59988780
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Nameethyl 3-(1,3-benzodioxol-5-yl)-4-[3-(5-oxopentyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)CC(Cc1nc(CCCCC=O)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N2O6/c1-2-25-20(24)12-15(14-7-8-16-17(10-14)27-13-26-16)11-19-21-18(22-28-19)6-4-3-5-9-23/h7-10,15H,2-6,11-13H2,1H3
InChIKeyULZQJBOWFAOMPU-UHFFFAOYSA-N
XLogP2.99
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 59988720
CID 59988720
3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10096029
ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate
CID 59988681
ethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate
CID 21059942
ethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine
CID 142918081
ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate
CID 59988811
ethyl (3S)-3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate
CID 59981028
ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
4-(1,3-benzodioxol-5-yl)hexan-2-one
CID 11172048
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-(5-oxopentyl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-(5-oxopentyl)-1,2,4-oxadiazol-5-yl]butanoate (CID 59988780) is ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-(5-oxopentyl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-(5-oxopentyl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-(5-oxopentyl)-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)CC(Cc1nc(CCCCC=O)no1)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-(5-oxopentyl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is ULZQJBOWFAOMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-2-25-20(24)12-15(14-7-8-16-17(10-14)27-13-26-16)11-19-21-18(22-28-19)6-4-3-5-9-23/h7-10,15H,2-6,11-13H2,1H3.
What are the key properties of ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-(5-oxopentyl)-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-(5-oxopentyl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 388.42 g/mol, XLogP of 2.99, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-(5-oxopentyl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 59988780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).