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

C26H23Cl2F2NO7 — CID 90187261

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-hydroxy-4-methoxybenzoate (PubChem CID 90187261) has the molecular formula C26H23Cl2F2NO7 and a molecular weight of 570.37 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-hydroxy-4-methoxybenzoate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-hydroxy-4-methoxybenzoate
• PubChem CID: 90187261
• Molecular Formula: C26H23Cl2F2NO7
• Molecular Weight: 570.37 g/mol
• Exact Mass: 569.08
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-hydroxy-4-methoxybenzoate
• SMILES: COc1ccc(C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1O
• InChI: InChI=1S/C26H23Cl2F2NO7/c1-35-21-6-5-16(8-20(21)32)25(33)37-23(10-17-18(27)11-31(34)12-19(17)28)15-4-7-22(38-26(29)30)24(9-15)36-13-14-2-3-14/h4-9,11-12,14,23,26,32H,2-3,10,13H2,1H3
• InChIKey: PZCMRYAWWGWNEQ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 101.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.37
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
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] 3-hydroxy-4-methoxybenzoate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-hydroxy-4-methoxybenzoate (CID 90187261) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-hydroxy-4-methoxybenzoate.

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

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-hydroxy-4-methoxybenzoate is COc1ccc(C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1O.

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

The InChIKey is PZCMRYAWWGWNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F2NO7/c1-35-21-6-5-16(8-20(21)32)25(33)37-23(10-17-18(27)11-31(34)12-19(17)28)15-4-7-22(38-26(29)30)24(9-15)36-13-14-2-3-14/h4-9,11-12,14,23,26,32H,2-3,10,13H2,1H3.

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-hydroxy-4-methoxybenzoate has a molecular weight of 570.37 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 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] 3-hydroxy-4-methoxybenzoate is sourced from PubChem (CID 90187261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).