1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate

C24H21N3O7 — CID 55392475

IUPAC1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
SMILESCC(OC(=O)COc1ccc2oc3c(c2c1)CCCC3)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C24H21N3O7/c1-14(23-25-26-24(34-23)15-6-8-16(9-7-15)27(29)30)32-22(28)13-31-17-10-11-21-19(12-17)18-4-2-3-5-20(18)33-21/h6-12,14H,2-5,13H2,1H3
InChIKeyDQUGQJDZQLRXFY-UHFFFAOYSA-N
MW463.45 g/mol
LogP4.95
Rot. Bonds7

About 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate

1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate (PubChem CID 55392475) has the molecular formula C24H21N3O7 and a molecular weight of 463.45 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate.

Molecular Properties

Compound Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
PubChem CID55392475
Molecular FormulaC24H21N3O7
Molecular Weight463.45 g/mol
Exact Mass463.14
IUPAC Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
SMILESCC(OC(=O)COc1ccc2oc3c(c2c1)CCCC3)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C24H21N3O7/c1-14(23-25-26-24(34-23)15-6-8-16(9-7-15)27(29)30)32-22(28)13-31-17-10-11-21-19(12-17)18-4-2-3-5-20(18)33-21/h6-12,14H,2-5,13H2,1H3
InChIKeyDQUGQJDZQLRXFY-UHFFFAOYSA-N
XLogP4.95
TPSA130.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 55392352
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-fluorophenoxy)acetate
CID 8601374
N-[(4-nitrophenyl)methyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 52702278
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372
1-(4-fluorophenyl)ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 18209760
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate
CID 40763670
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 7700900
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-cyclopentylpropanoate
CID 46824302
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-methylphenyl)acetate
CID 8602499
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)acetate
CID 46824254
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7715664
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate
CID 8925136

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate?
The IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate (CID 55392475) is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate.
What is the SMILES notation for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate?
The canonical SMILES for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate is CC(OC(=O)COc1ccc2oc3c(c2c1)CCCC3)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate?
The InChIKey is DQUGQJDZQLRXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O7/c1-14(23-25-26-24(34-23)15-6-8-16(9-7-15)27(29)30)32-22(28)13-31-17-10-11-21-19(12-17)18-4-2-3-5-20(18)33-21/h6-12,14H,2-5,13H2,1H3.
What are the key properties of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate?
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate has a molecular weight of 463.45 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate is sourced from PubChem (CID 55392475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).