1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate

C22H17N3O7 — CID 46825417

IUPAC1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate
SMILESCC(OC(=O)c1ccc(COc2ccccc2)o1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C22H17N3O7/c1-14(20-23-24-21(32-20)15-7-9-16(10-8-15)25(27)28)30-22(26)19-12-11-18(31-19)13-29-17-5-3-2-4-6-17/h2-12,14H,13H2,1H3
InChIKeyUBSDSDQLWRDDJH-UHFFFAOYSA-N
MW435.39 g/mol
LogP4.73
Rot. Bonds8

About 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate

1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate (PubChem CID 46825417) has the molecular formula C22H17N3O7 and a molecular weight of 435.39 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate.

Molecular Properties

Compound Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate
PubChem CID46825417
Molecular FormulaC22H17N3O7
Molecular Weight435.39 g/mol
Exact Mass435.11
IUPAC Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate
SMILESCC(OC(=O)c1ccc(COc2ccccc2)o1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C22H17N3O7/c1-14(20-23-24-21(32-20)15-7-9-16(10-8-15)25(27)28)30-22(26)19-12-11-18(31-19)13-29-17-5-3-2-4-6-17/h2-12,14H,13H2,1H3
InChIKeyUBSDSDQLWRDDJH-UHFFFAOYSA-N
XLogP4.73
TPSA130.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 54.73
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'}

Analyze 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1H-pyrrole-2-carboxylate
CID 8550270
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-methylphenyl)acetate
CID 8602499
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate
CID 7699190
(4-nitrophenyl)methyl 5-(phenoxymethyl)furan-2-carboxylate
CID 7893053
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate
CID 8925136
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate
CID 7699963
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-fluorophenoxy)acetate
CID 8601374
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)acetate
CID 46824254
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-3-methylbenzoate
CID 7701394

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate?
The IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate (CID 46825417) is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate.
What is the SMILES notation for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate?
The canonical SMILES for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate is CC(OC(=O)c1ccc(COc2ccccc2)o1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate?
The InChIKey is UBSDSDQLWRDDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O7/c1-14(20-23-24-21(32-20)15-7-9-16(10-8-15)25(27)28)30-22(26)19-12-11-18(31-19)13-29-17-5-3-2-4-6-17/h2-12,14H,13H2,1H3.
What are the key properties of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate?
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate has a molecular weight of 435.39 g/mol, XLogP of 4.73, 8 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 5-(phenoxymethyl)furan-2-carboxylate is sourced from PubChem (CID 46825417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).