[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate

C25H16N4O5 — CID 35779220

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate
SMILESO=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C25H16N4O5/c30-25(33-15-23-27-28-24(34-23)17-10-12-18(13-11-17)29(31)32)20-14-22(16-6-2-1-3-7-16)26-21-9-5-4-8-19(20)21/h1-14H,15H2
InChIKeyTZRONLPLGOJMMF-UHFFFAOYSA-N
MW452.43 g/mol
LogP5.22
Rot. Bonds6

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate (PubChem CID 35779220) has the molecular formula C25H16N4O5 and a molecular weight of 452.43 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate
PubChem CID35779220
Molecular FormulaC25H16N4O5
Molecular Weight452.43 g/mol
Exact Mass452.11
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate
SMILESO=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C25H16N4O5/c30-25(33-15-23-27-28-24(34-23)17-10-12-18(13-11-17)29(31)32)20-14-22(16-6-2-1-3-7-16)26-21-9-5-4-8-19(20)21/h1-14H,15H2
InChIKeyTZRONLPLGOJMMF-UHFFFAOYSA-N
XLogP5.22
TPSA121.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 55.22
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-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate (CID 35779220) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate is O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate?
The InChIKey is TZRONLPLGOJMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O5/c30-25(33-15-23-27-28-24(34-23)17-10-12-18(13-11-17)29(31)32)20-14-22(16-6-2-1-3-7-16)26-21-9-5-4-8-19(20)21/h1-14H,15H2.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate has a molecular weight of 452.43 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 35779220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).