3-[[4-[5,7-dinitro-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]phenoxy]methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole

C34H27N5O9 — CID 139594016

About 3-[[4-[5,7-dinitro-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]phenoxy]methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole

3-[[4-[5,7-dinitro-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]phenoxy]methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 139594016) has the molecular formula C34H27N5O9 and a molecular weight of 649.62 g/mol. Its IUPAC name is 3-[[4-[5,7-dinitro-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]phenoxy]methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[[4-[5,7-dinitro-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]phenoxy]methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
• PubChem CID: 139594016
• Molecular Formula: C34H27N5O9
• Molecular Weight: 649.62 g/mol
• Exact Mass: 649.18
• IUPAC Name: 3-[[4-[5,7-dinitro-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]phenoxy]methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
• SMILES: COc1cc(-c2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3cc2-c2ccc(OCc3noc(-c4ccc(C)cc4)n3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C34H27N5O9/c1-19-5-7-21(8-6-19)34-36-31(37-48-34)18-47-24-11-9-20(10-12-24)25-17-26-27(15-23(38(40)41)16-28(26)39(42)43)35-32(25)22-13-29(44-2)33(46-4)30(14-22)45-3/h5-17H,18H2,1-4H3
• InChIKey: IFIKDMLPVOGORV-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 175.01 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.62
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5,7-dinitro-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]phenoxy]methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole?

The IUPAC name of 3-[[4-[5,7-dinitro-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]phenoxy]methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole (CID 139594016) is 3-[[4-[5,7-dinitro-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]phenoxy]methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole.

What is the SMILES notation for 3-[[4-[5,7-dinitro-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]phenoxy]methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole?

The canonical SMILES for 3-[[4-[5,7-dinitro-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]phenoxy]methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole is COc1cc(-c2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3cc2-c2ccc(OCc3noc(-c4ccc(C)cc4)n3)cc2)cc(OC)c1OC.

What is the InChIKey of 3-[[4-[5,7-dinitro-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]phenoxy]methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole?

The InChIKey is IFIKDMLPVOGORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O9/c1-19-5-7-21(8-6-19)34-36-31(37-48-34)18-47-24-11-9-20(10-12-24)25-17-26-27(15-23(38(40)41)16-28(26)39(42)43)35-32(25)22-13-29(44-2)33(46-4)30(14-22)45-3/h5-17H,18H2,1-4H3.

What are the key properties of 3-[[4-[5,7-dinitro-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]phenoxy]methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole?

3-[[4-[5,7-dinitro-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]phenoxy]methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 649.62 g/mol, XLogP of 7.35, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5,7-dinitro-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]phenoxy]methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 139594016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).