[(R)-(3,5-dichloro-4-pyridinyl)oxy-(3,4-dimethoxyphenyl)methyl] 4-(1,3-dioxolan-2-ylmethyl)benzoate

C25H23Cl2NO7 — CID 122683145

About [(R)-(3,5-dichloro-4-pyridinyl)oxy-(3,4-dimethoxyphenyl)methyl] 4-(1,3-dioxolan-2-ylmethyl)benzoate

[(R)-(3,5-dichloro-4-pyridinyl)oxy-(3,4-dimethoxyphenyl)methyl] 4-(1,3-dioxolan-2-ylmethyl)benzoate (PubChem CID 122683145) has the molecular formula C25H23Cl2NO7 and a molecular weight of 520.37 g/mol. Its IUPAC name is [(R)-(3,5-dichloro-4-pyridinyl)oxy-(3,4-dimethoxyphenyl)methyl] 4-(1,3-dioxolan-2-ylmethyl)benzoate.

Molecular Properties

• Compound Name: [(R)-(3,5-dichloro-4-pyridinyl)oxy-(3,4-dimethoxyphenyl)methyl] 4-(1,3-dioxolan-2-ylmethyl)benzoate
• PubChem CID: 122683145
• Molecular Formula: C25H23Cl2NO7
• Molecular Weight: 520.37 g/mol
• Exact Mass: 519.09
• IUPAC Name: [(R)-(3,5-dichloro-4-pyridinyl)oxy-(3,4-dimethoxyphenyl)methyl] 4-(1,3-dioxolan-2-ylmethyl)benzoate
• SMILES: COc1ccc([C@@H](OC(=O)c2ccc(CC3OCCO3)cc2)Oc2c(Cl)cncc2Cl)cc1OC
• InChI: InChI=1S/C25H23Cl2NO7/c1-30-20-8-7-17(12-21(20)31-2)25(34-23-18(26)13-28-14-19(23)27)35-24(29)16-5-3-15(4-6-16)11-22-32-9-10-33-22/h3-8,12-14,22,25H,9-11H2,1-2H3/t25-/m1/s1
• InChIKey: QHGFOCIVMSCRMU-RUZDIDTESA-N
• XLogP: 5.26
• TPSA: 85.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.37
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(R)-(3,5-dichloro-4-pyridinyl)oxy-(3,4-dimethoxyphenyl)methyl] 4-(1,3-dioxolan-2-ylmethyl)benzoate?

The IUPAC name of [(R)-(3,5-dichloro-4-pyridinyl)oxy-(3,4-dimethoxyphenyl)methyl] 4-(1,3-dioxolan-2-ylmethyl)benzoate (CID 122683145) is [(R)-(3,5-dichloro-4-pyridinyl)oxy-(3,4-dimethoxyphenyl)methyl] 4-(1,3-dioxolan-2-ylmethyl)benzoate.

What is the SMILES notation for [(R)-(3,5-dichloro-4-pyridinyl)oxy-(3,4-dimethoxyphenyl)methyl] 4-(1,3-dioxolan-2-ylmethyl)benzoate?

The canonical SMILES for [(R)-(3,5-dichloro-4-pyridinyl)oxy-(3,4-dimethoxyphenyl)methyl] 4-(1,3-dioxolan-2-ylmethyl)benzoate is COc1ccc([C@@H](OC(=O)c2ccc(CC3OCCO3)cc2)Oc2c(Cl)cncc2Cl)cc1OC.

What is the InChIKey of [(R)-(3,5-dichloro-4-pyridinyl)oxy-(3,4-dimethoxyphenyl)methyl] 4-(1,3-dioxolan-2-ylmethyl)benzoate?

The InChIKey is QHGFOCIVMSCRMU-RUZDIDTESA-N. The full InChI is InChI=1S/C25H23Cl2NO7/c1-30-20-8-7-17(12-21(20)31-2)25(34-23-18(26)13-28-14-19(23)27)35-24(29)16-5-3-15(4-6-16)11-22-32-9-10-33-22/h3-8,12-14,22,25H,9-11H2,1-2H3/t25-/m1/s1.

What are the key properties of [(R)-(3,5-dichloro-4-pyridinyl)oxy-(3,4-dimethoxyphenyl)methyl] 4-(1,3-dioxolan-2-ylmethyl)benzoate?

[(R)-(3,5-dichloro-4-pyridinyl)oxy-(3,4-dimethoxyphenyl)methyl] 4-(1,3-dioxolan-2-ylmethyl)benzoate has a molecular weight of 520.37 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-(3,5-dichloro-4-pyridinyl)oxy-(3,4-dimethoxyphenyl)methyl] 4-(1,3-dioxolan-2-ylmethyl)benzoate is sourced from PubChem (CID 122683145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).