methyl 6-[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyridine-3-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenoxy]methyl]pyridine-3-carboxylate

C45H34Cl4F6N4O7 — CID 90910122

About methyl 6-[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyridine-3-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenoxy]methyl]pyridine-3-carboxylate

methyl 6-[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyridine-3-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenoxy]methyl]pyridine-3-carboxylate (PubChem CID 90910122) has the molecular formula C45H34Cl4F6N4O7 and a molecular weight of 998.59 g/mol. Its IUPAC name is methyl 6-[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyridine-3-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenoxy]methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyridine-3-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenoxy]methyl]pyridine-3-carboxylate
• PubChem CID: 90910122
• Molecular Formula: C45H34Cl4F6N4O7
• Molecular Weight: 998.59 g/mol
• Exact Mass: 996.11
• IUPAC Name: methyl 6-[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyridine-3-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenoxy]methyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(COc2ccc(C(C)C(OC(=O)c3ccc(COc4ccc(C(C)C(O)(c5ccnc(Cl)c5)C(F)(F)F)c(Cl)c4)nc3)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)nc1
• InChI: InChI=1S/C45H34Cl4F6N4O7/c1-24(42(62,44(50,51)52)28-12-14-56-38(48)16-28)34-10-8-32(18-36(34)46)64-23-31-7-5-27(21-59-31)41(61)66-43(45(53,54)55,29-13-15-57-39(49)17-29)25(2)35-11-9-33(19-37(35)47)65-22-30-6-4-26(20-58-30)40(60)63-3/h4-21,24-25,62H,22-23H2,1-3H3
• InChIKey: RBVBERGWNWWTDI-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 142.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.59
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyridine-3-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenoxy]methyl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyridine-3-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenoxy]methyl]pyridine-3-carboxylate (CID 90910122) is methyl 6-[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyridine-3-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenoxy]methyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyridine-3-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenoxy]methyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyridine-3-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenoxy]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(COc2ccc(C(C)C(OC(=O)c3ccc(COc4ccc(C(C)C(O)(c5ccnc(Cl)c5)C(F)(F)F)c(Cl)c4)nc3)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)nc1.

What is the InChIKey of methyl 6-[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyridine-3-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenoxy]methyl]pyridine-3-carboxylate?

The InChIKey is RBVBERGWNWWTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34Cl4F6N4O7/c1-24(42(62,44(50,51)52)28-12-14-56-38(48)16-28)34-10-8-32(18-36(34)46)64-23-31-7-5-27(21-59-31)41(61)66-43(45(53,54)55,29-13-15-57-39(49)17-29)25(2)35-11-9-33(19-37(35)47)65-22-30-6-4-26(20-58-30)40(60)63-3/h4-21,24-25,62H,22-23H2,1-3H3.

What are the key properties of methyl 6-[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyridine-3-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenoxy]methyl]pyridine-3-carboxylate?

methyl 6-[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyridine-3-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenoxy]methyl]pyridine-3-carboxylate has a molecular weight of 998.59 g/mol, XLogP of 11.80, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyridine-3-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenoxy]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 90910122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).