2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole

C21H19ClN2O4 — CID 56804055

IUPAC2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
SMILESClc1ccc(C2(c3nnc(C4COc5ccccc5O4)o3)CCOCC2)cc1
InChIInChI=1S/C21H19ClN2O4/c22-15-7-5-14(6-8-15)21(9-11-25-12-10-21)20-24-23-19(28-20)18-13-26-16-3-1-2-4-17(16)27-18/h1-8,18H,9-13H2
InChIKeyMMMUCLIAGKFGOQ-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.33
Rot. Bonds3

About 2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole

2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole (PubChem CID 56804055) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
PubChem CID56804055
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
SMILESClc1ccc(C2(c3nnc(C4COc5ccccc5O4)o3)CCOCC2)cc1
InChIInChI=1S/C21H19ClN2O4/c22-15-7-5-14(6-8-15)21(9-11-25-12-10-21)20-24-23-19(28-20)18-13-26-16-3-1-2-4-17(16)27-18/h1-8,18H,9-13H2
InChIKeyMMMUCLIAGKFGOQ-UHFFFAOYSA-N
XLogP4.33
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
CID 114771029
2-(oxolan-2-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole
CID 56784754
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole
CID 129489389
2-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
CID 5190640
3-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 102390074
potassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate
CID 146020826
2-[4-(4-chlorophenyl)oxan-4-yl]-5-quinolin-2-yl-1,3,4-oxadiazole
CID 56804005
2-[4-(4-chlorophenyl)oxan-4-yl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 56804099
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole
CID 56804043
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155880
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155879
2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
CID 94873297

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole (CID 56804055) is 2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole is Clc1ccc(C2(c3nnc(C4COc5ccccc5O4)o3)CCOCC2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole?
The InChIKey is MMMUCLIAGKFGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c22-15-7-5-14(6-8-15)21(9-11-25-12-10-21)20-24-23-19(28-20)18-13-26-16-3-1-2-4-17(16)27-18/h1-8,18H,9-13H2.
What are the key properties of 2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole?
2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole has a molecular weight of 398.85 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 56804055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).