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

C28H25Cl2F2N3O6 — CID 118519497

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1,3-dimethyl-2-oxobenzimidazole-5-carboxylate (PubChem CID 118519497) has the molecular formula C28H25Cl2F2N3O6 and a molecular weight of 608.43 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1,3-dimethyl-2-oxobenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1,3-dimethyl-2-oxobenzimidazole-5-carboxylate
• PubChem CID: 118519497
• Molecular Formula: C28H25Cl2F2N3O6
• Molecular Weight: 608.43 g/mol
• Exact Mass: 607.11
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1,3-dimethyl-2-oxobenzimidazole-5-carboxylate
• SMILES: Cn1c(=O)n(C)c2cc(C(=O)OC(Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)ccc21
• InChI: InChI=1S/C28H25Cl2F2N3O6/c1-33-21-7-5-17(9-22(21)34(2)28(33)37)26(36)40-24(11-18-19(29)12-35(38)13-20(18)30)16-6-8-23(41-27(31)32)25(10-16)39-14-15-3-4-15/h5-10,12-13,15,24,27H,3-4,11,14H2,1-2H3
• InChIKey: JPSXRGJMYRQQMA-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 98.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.43
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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] 1,3-dimethyl-2-oxobenzimidazole-5-carboxylate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1,3-dimethyl-2-oxobenzimidazole-5-carboxylate (CID 118519497) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1,3-dimethyl-2-oxobenzimidazole-5-carboxylate.

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

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1,3-dimethyl-2-oxobenzimidazole-5-carboxylate is Cn1c(=O)n(C)c2cc(C(=O)OC(Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)ccc21.

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

The InChIKey is JPSXRGJMYRQQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F2N3O6/c1-33-21-7-5-17(9-22(21)34(2)28(33)37)26(36)40-24(11-18-19(29)12-35(38)13-20(18)30)16-6-8-23(41-27(31)32)25(10-16)39-14-15-3-4-15/h5-10,12-13,15,24,27H,3-4,11,14H2,1-2H3.

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1,3-dimethyl-2-oxobenzimidazole-5-carboxylate has a molecular weight of 608.43 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 8 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] 1,3-dimethyl-2-oxobenzimidazole-5-carboxylate is sourced from PubChem (CID 118519497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).