5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

C20H15N3O6 — CID 19330771

IUPAC5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(OCc2ccc(-c3nc(-c4ccc([N+](=O)[O-])cc4)no3)o2)c1
InChIInChI=1S/C20H15N3O6/c1-26-15-3-2-4-16(11-15)27-12-17-9-10-18(28-17)20-21-19(22-29-20)13-5-7-14(8-6-13)23(24)25/h2-11H,12H2,1H3
InChIKeyLKOICBYDTBGZEV-UHFFFAOYSA-N
MW393.36 g/mol
LogP4.49
Rot. Bonds7

About 5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 19330771) has the molecular formula C20H15N3O6 and a molecular weight of 393.36 g/mol. Its IUPAC name is 5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID19330771
Molecular FormulaC20H15N3O6
Molecular Weight393.36 g/mol
Exact Mass393.10
IUPAC Name5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(OCc2ccc(-c3nc(-c4ccc([N+](=O)[O-])cc4)no3)o2)c1
InChIInChI=1S/C20H15N3O6/c1-26-15-3-2-4-16(11-15)27-12-17-9-10-18(28-17)20-21-19(22-29-20)13-5-7-14(8-6-13)23(24)25/h2-11H,12H2,1H3
InChIKeyLKOICBYDTBGZEV-UHFFFAOYSA-N
XLogP4.49
TPSA113.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 19330771) is 5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is COc1cccc(OCc2ccc(-c3nc(-c4ccc([N+](=O)[O-])cc4)no3)o2)c1.
What is the InChIKey of 5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is LKOICBYDTBGZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6/c1-26-15-3-2-4-16(11-15)27-12-17-9-10-18(28-17)20-21-19(22-29-20)13-5-7-14(8-6-13)23(24)25/h2-11H,12H2,1H3.
What are the key properties of 5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 393.36 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 19330771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).