4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid

C52H38Cl2F8N2O11 — CID 90755017

About 4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid

4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid (PubChem CID 90755017) has the molecular formula C52H38Cl2F8N2O11 and a molecular weight of 1089.77 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
• PubChem CID: 90755017
• Molecular Formula: C52H38Cl2F8N2O11
• Molecular Weight: 1089.77 g/mol
• Exact Mass: 1088.17
• IUPAC Name: 4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
• SMILES: CC(c1ccc(Oc2ccc(F)c(C(=O)OC(c3ccc4c(c3)OCC(=O)N4C)(C(C)c3ccc(Oc4ccc(C(=O)O)c(F)c4)cc3Cl)C(F)(F)F)c2)cc1Cl)C(O)(c1ccc2c(c1)OCC(=O)N2C)C(F)(F)F
• InChI: InChI=1S/C52H38Cl2F8N2O11/c1-25(49(70,51(57,58)59)27-5-15-41-43(17-27)71-23-45(65)63(41)3)33-11-7-30(20-37(33)53)73-29-10-14-39(55)36(19-29)48(69)75-50(52(60,61)62,28-6-16-42-44(18-28)72-24-46(66)64(42)4)26(2)34-12-8-31(21-38(34)54)74-32-9-13-35(47(67)68)40(56)22-32/h5-22,25-26,70H,23-24H2,1-4H3,(H,67,68)
• InChIKey: GJWZYBZLPBJQMF-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 161.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.77
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid?

The IUPAC name of 4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid (CID 90755017) is 4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid?

The canonical SMILES for 4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid is CC(c1ccc(Oc2ccc(F)c(C(=O)OC(c3ccc4c(c3)OCC(=O)N4C)(C(C)c3ccc(Oc4ccc(C(=O)O)c(F)c4)cc3Cl)C(F)(F)F)c2)cc1Cl)C(O)(c1ccc2c(c1)OCC(=O)N2C)C(F)(F)F.

What is the InChIKey of 4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid?

The InChIKey is GJWZYBZLPBJQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38Cl2F8N2O11/c1-25(49(70,51(57,58)59)27-5-15-41-43(17-27)71-23-45(65)63(41)3)33-11-7-30(20-37(33)53)73-29-10-14-39(55)36(19-29)48(69)75-50(52(60,61)62,28-6-16-42-44(18-28)72-24-46(66)64(42)4)26(2)34-12-8-31(21-38(34)54)74-32-9-13-35(47(67)68)40(56)22-32/h5-22,25-26,70H,23-24H2,1-4H3,(H,67,68).

What are the key properties of 4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid?

4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid has a molecular weight of 1089.77 g/mol, XLogP of 12.24, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 90755017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).