2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole

C21H20N2O4 — CID 56804043

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole
SMILESc1ccc(C2(c3nnc(-c4ccc5c(c4)OCCO5)o3)CCOCC2)cc1
InChIInChI=1S/C21H20N2O4/c1-2-4-16(5-3-1)21(8-10-24-11-9-21)20-23-22-19(27-20)15-6-7-17-18(14-15)26-13-12-25-17/h1-7,14H,8-13H2
InChIKeyYMLYNMILPQJFTN-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.60
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole (PubChem CID 56804043) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole
PubChem CID56804043
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole
SMILESc1ccc(C2(c3nnc(-c4ccc5c(c4)OCCO5)o3)CCOCC2)cc1
InChIInChI=1S/C21H20N2O4/c1-2-4-16(5-3-1)21(8-10-24-11-9-21)20-23-22-19(27-20)15-6-7-17-18(14-15)26-13-12-25-17/h1-7,14H,8-13H2
InChIKeyYMLYNMILPQJFTN-UHFFFAOYSA-N
XLogP3.60
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
CID 56804029
2-[4-(4-chlorophenyl)oxan-4-yl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 56804099
2-[4-(4-chlorophenyl)oxan-4-yl]-5-quinolin-2-yl-1,3,4-oxadiazole
CID 56804005
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
2-(oxolan-2-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole
CID 56784754
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-phenylacetamide
CID 5044057
5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile
CID 154190788
2-[(E)-2-(2-bromophenyl)ethenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole
CID 71614879
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035052
5-(1-phenylcyclopropyl)-1,3,4-oxadiazol-2-amine
CID 62877248
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 29065644

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole (CID 56804043) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole is c1ccc(C2(c3nnc(-c4ccc5c(c4)OCCO5)o3)CCOCC2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole?
The InChIKey is YMLYNMILPQJFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-2-4-16(5-3-1)21(8-10-24-11-9-21)20-23-22-19(27-20)15-6-7-17-18(14-15)26-13-12-25-17/h1-7,14H,8-13H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole has a molecular weight of 364.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 56804043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).