1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C22H17N5O8 — CID 53052579

IUPAC1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(C2OC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C22H17N5O8/c1-13(28)25-22(35-21(24-25)14-3-6-16(7-4-14)26(29)30)15-5-9-18(19(11-15)33-2)34-20-10-8-17(12-23-20)27(31)32/h3-12,22H,1-2H3
InChIKeyJZTLXWKHLJQPFY-UHFFFAOYSA-N
MW479.41 g/mol
LogP3.94
Rot. Bonds7

About 1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 53052579) has the molecular formula C22H17N5O8 and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID53052579
Molecular FormulaC22H17N5O8
Molecular Weight479.41 g/mol
Exact Mass479.11
IUPAC Name1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(C2OC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C22H17N5O8/c1-13(28)25-22(35-21(24-25)14-3-6-16(7-4-14)26(29)30)15-5-9-18(19(11-15)33-2)34-20-10-8-17(12-23-20)27(31)32/h3-12,22H,1-2H3
InChIKeyJZTLXWKHLJQPFY-UHFFFAOYSA-N
XLogP3.94
TPSA159.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 53052579) is 1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1cc(C2OC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is JZTLXWKHLJQPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O8/c1-13(28)25-22(35-21(24-25)14-3-6-16(7-4-14)26(29)30)15-5-9-18(19(11-15)33-2)34-20-10-8-17(12-23-20)27(31)32/h3-12,22H,1-2H3.
What are the key properties of 1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 479.41 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 53052579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).