[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate

C23H21Cl2F2N3O5 — CID 118519529

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate (PubChem CID 118519529) has the molecular formula C23H21Cl2F2N3O5 and a molecular weight of 528.34 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate
• PubChem CID: 118519529
• Molecular Formula: C23H21Cl2F2N3O5
• Molecular Weight: 528.34 g/mol
• Exact Mass: 527.08
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate
• SMILES: Cn1cnc(C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
• InChI: InChI=1S/C23H21Cl2F2N3O5/c1-29-10-18(28-12-29)22(31)34-20(7-15-16(24)8-30(32)9-17(15)25)14-4-5-19(35-23(26)27)21(6-14)33-11-13-2-3-13/h4-6,8-10,12-13,20,23H,2-3,7,11H2,1H3
• InChIKey: IGJQXOOWVWFKSF-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 89.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.34
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate (CID 118519529) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate is Cn1cnc(C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate?

The InChIKey is IGJQXOOWVWFKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F2N3O5/c1-29-10-18(28-12-29)22(31)34-20(7-15-16(24)8-30(32)9-17(15)25)14-4-5-19(35-23(26)27)21(6-14)33-11-13-2-3-13/h4-6,8-10,12-13,20,23H,2-3,7,11H2,1H3.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate has a molecular weight of 528.34 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate is sourced from PubChem (CID 118519529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).