methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate

C51H38Cl2F8N4O9 — CID 91597679

About methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate

methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate (PubChem CID 91597679) has the molecular formula C51H38Cl2F8N4O9 and a molecular weight of 1073.77 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate
• PubChem CID: 91597679
• Molecular Formula: C51H38Cl2F8N4O9
• Molecular Weight: 1073.77 g/mol
• Exact Mass: 1072.19
• IUPAC Name: methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate
• SMILES: COC(=O)c1ccc(-c2ccc(C(C)C(OC(=O)c3ccc(-c4ccc(C(C)C(O)(c5cnc6c(c5)N(C)C(=O)CO6)C(F)(F)F)c(Cl)c4)cc3F)(c3cnc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)cc1F
• InChI: InChI=1S/C51H38Cl2F8N4O9/c1-24(48(70,50(56,57)58)30-18-40-44(62-20-30)72-22-42(66)64(40)3)32-10-6-26(14-36(32)52)29-9-13-35(39(55)17-29)47(69)74-49(51(59,60)61,31-19-41-45(63-21-31)73-23-43(67)65(41)4)25(2)33-11-7-27(15-37(33)53)28-8-12-34(38(54)16-28)46(68)71-5/h6-21,24-25,70H,22-23H2,1-5H3
• InChIKey: ZHGLOYWYRUIYII-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 157.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.77
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate?

The IUPAC name of methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate (CID 91597679) is methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate.

What is the SMILES notation for methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate?

The canonical SMILES for methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate is COC(=O)c1ccc(-c2ccc(C(C)C(OC(=O)c3ccc(-c4ccc(C(C)C(O)(c5cnc6c(c5)N(C)C(=O)CO6)C(F)(F)F)c(Cl)c4)cc3F)(c3cnc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)cc1F.

What is the InChIKey of methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate?

The InChIKey is ZHGLOYWYRUIYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38Cl2F8N4O9/c1-24(48(70,50(56,57)58)30-18-40-44(62-20-30)72-22-42(66)64(40)3)32-10-6-26(14-36(32)52)29-9-13-35(39(55)17-29)47(69)74-49(51(59,60)61,31-19-41-45(63-21-31)73-23-43(67)65(41)4)25(2)33-11-7-27(15-37(33)53)28-8-12-34(38(54)16-28)46(68)71-5/h6-21,24-25,70H,22-23H2,1-5H3.

What are the key properties of methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate?

methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate has a molecular weight of 1073.77 g/mol, XLogP of 10.86, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate is sourced from PubChem (CID 91597679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).