[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-aminobenzoate

C26H26Cl2N2O5 — CID 118519496

About [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-aminobenzoate

[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-aminobenzoate (PubChem CID 118519496) has the molecular formula C26H26Cl2N2O5 and a molecular weight of 517.41 g/mol. Its IUPAC name is [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-aminobenzoate.

Molecular Properties

• Compound Name: [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-aminobenzoate
• PubChem CID: 118519496
• Molecular Formula: C26H26Cl2N2O5
• Molecular Weight: 517.41 g/mol
• Exact Mass: 516.12
• IUPAC Name: [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-aminobenzoate
• SMILES: COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(N)cc2)cc1OC1CCCC1
• InChI: InChI=1S/C26H26Cl2N2O5/c1-33-23-11-8-17(12-25(23)34-19-4-2-3-5-19)24(13-20-21(27)14-30(32)15-22(20)28)35-26(31)16-6-9-18(29)10-7-16/h6-12,14-15,19,24H,2-5,13,29H2,1H3
• InChIKey: BQTRKEDVPKOPIN-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 97.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.41
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-aminobenzoate?

The IUPAC name of [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-aminobenzoate (CID 118519496) is [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-aminobenzoate.

What is the SMILES notation for [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-aminobenzoate?

The canonical SMILES for [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-aminobenzoate is COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(N)cc2)cc1OC1CCCC1.

What is the InChIKey of [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-aminobenzoate?

The InChIKey is BQTRKEDVPKOPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O5/c1-33-23-11-8-17(12-25(23)34-19-4-2-3-5-19)24(13-20-21(27)14-30(32)15-22(20)28)35-26(31)16-6-9-18(29)10-7-16/h6-12,14-15,19,24H,2-5,13,29H2,1H3.

What are the key properties of [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-aminobenzoate?

[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-aminobenzoate has a molecular weight of 517.41 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-aminobenzoate is sourced from PubChem (CID 118519496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).