3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

C22H17Cl2N2O3+ — CID 156813960

About 3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 156813960) has the molecular formula C22H17Cl2N2O3+ and a molecular weight of 428.30 g/mol. Its IUPAC name is 3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

• Compound Name: 3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
• PubChem CID: 156813960
• Molecular Formula: C22H17Cl2N2O3+
• Molecular Weight: 428.30 g/mol
• Exact Mass: 427.06
• IUPAC Name: 3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
• SMILES: O=C(OCCC[n+]1ccccc1)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
• InChI: InChI=1S/C22H17Cl2N2O3/c23-17-11-16(12-18(24)14-17)21-25-19-6-5-15(13-20(19)29-21)22(27)28-10-4-9-26-7-2-1-3-8-26/h1-3,5-8,11-14H,4,9-10H2/q+1
• InChIKey: RGOLBKPNNLFYMH-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 56.21 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.30
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?

The IUPAC name of 3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (CID 156813960) is 3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

What is the SMILES notation for 3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?

The canonical SMILES for 3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is O=C(OCCC[n+]1ccccc1)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.

What is the InChIKey of 3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?

The InChIKey is RGOLBKPNNLFYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N2O3/c23-17-11-16(12-18(24)14-17)21-25-19-6-5-15(13-20(19)29-21)22(27)28-10-4-9-26-7-2-1-3-8-26/h1-3,5-8,11-14H,4,9-10H2/q+1.

What are the key properties of 3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?

3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 428.30 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 156813960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).