1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate

C17H12IN3O6 — CID 55389931

IUPAC1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(I)o1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H12IN3O6/c1-10(25-15(22)9-7-13-6-8-14(18)26-13)16-19-20-17(27-16)11-2-4-12(5-3-11)21(23)24/h2-10H,1H3/b9-7+
InChIKeyBVNZUVZBYJKJHA-VQHVLOKHSA-N
MW481.20 g/mol
LogP4.16
Rot. Bonds6

About 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate

1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate (PubChem CID 55389931) has the molecular formula C17H12IN3O6 and a molecular weight of 481.20 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate
PubChem CID55389931
Molecular FormulaC17H12IN3O6
Molecular Weight481.20 g/mol
Exact Mass480.98
IUPAC Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(I)o1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H12IN3O6/c1-10(25-15(22)9-7-13-6-8-14(18)26-13)16-19-20-17(27-16)11-2-4-12(5-3-11)21(23)24/h2-10H,1H3/b9-7+
InChIKeyBVNZUVZBYJKJHA-VQHVLOKHSA-N
XLogP4.16
TPSA121.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.20
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-3-(5-iodofuran-2-yl)prop-2-enoate 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] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7697786
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7696989
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7715957
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372
[(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] 4-oxopentanoate
CID 40763670
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate
CID 7699190
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 7700900
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1H-pyrrole-2-carboxylate
CID 8550270
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8636146
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate (CID 55389931) is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate.
What is the SMILES notation for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The canonical SMILES for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate is CC(OC(=O)/C=C/c1ccc(I)o1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The InChIKey is BVNZUVZBYJKJHA-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H12IN3O6/c1-10(25-15(22)9-7-13-6-8-14(18)26-13)16-19-20-17(27-16)11-2-4-12(5-3-11)21(23)24/h2-10H,1H3/b9-7+.
What are the key properties of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate has a molecular weight of 481.20 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 55389931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).