2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole

C25H29NO7 — CID 18760366

IUPAC2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole
SMILESCc1oc(-c2ccc3c(c2)OCO3)nc1CCOCC#CCCCC12OCC(C)(CO1)CO2
InChIInChI=1S/C25H29NO7/c1-18-20(26-23(33-18)19-7-8-21-22(13-19)29-17-28-21)9-12-27-11-6-4-3-5-10-25-30-14-24(2,15-31-25)16-32-25/h7-8,13H,3,5,9-12,14-17H2,1-2H3
InChIKeyXKUWOMGAMXINIC-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.85
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole

2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole (PubChem CID 18760366) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole
PubChem CID18760366
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole
SMILESCc1oc(-c2ccc3c(c2)OCO3)nc1CCOCC#CCCCC12OCC(C)(CO1)CO2
InChIInChI=1S/C25H29NO7/c1-18-20(26-23(33-18)19-7-8-21-22(13-19)29-17-28-21)9-12-27-11-6-4-3-5-10-25-30-14-24(2,15-31-25)16-32-25/h7-8,13H,3,5,9-12,14-17H2,1-2H3
InChIKeyXKUWOMGAMXINIC-UHFFFAOYSA-N
XLogP3.85
TPSA81.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole with MolForge

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Related Compounds

7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid
CID 18760357
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile
CID 82084841
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methoxyacetamide
CID 110611849
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-(4-methoxybutyl)acetamide
CID 110610249
N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine
CID 143186033
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 110407009
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-pyrimidin-2-ylacetamide
CID 110676935
sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid
CID 173222633
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110410385
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-(2-ethoxyphenyl)acetamide
CID 110422203
(2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid
CID 69423292
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-(3,5-dimethylmorpholin-4-yl)ethanone
CID 110631262

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole (CID 18760366) is 2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole is Cc1oc(-c2ccc3c(c2)OCO3)nc1CCOCC#CCCCC12OCC(C)(CO1)CO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole?
The InChIKey is XKUWOMGAMXINIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO7/c1-18-20(26-23(33-18)19-7-8-21-22(13-19)29-17-28-21)9-12-27-11-6-4-3-5-10-25-30-14-24(2,15-31-25)16-32-25/h7-8,13H,3,5,9-12,14-17H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole?
2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole has a molecular weight of 455.51 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole is sourced from PubChem (CID 18760366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).