ethyl 5-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoate

C52H38Cl2F8N2O9 — CID 91346320

About ethyl 5-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoate

ethyl 5-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoate (PubChem CID 91346320) has the molecular formula C52H38Cl2F8N2O9 and a molecular weight of 1057.77 g/mol. Its IUPAC name is ethyl 5-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: ethyl 5-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoate
• PubChem CID: 91346320
• Molecular Formula: C52H38Cl2F8N2O9
• Molecular Weight: 1057.77 g/mol
• Exact Mass: 1056.18
• IUPAC Name: ethyl 5-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoate
• SMILES: CCOC(=O)c1cc(-c2ccc(C(C)C(OC(=O)c3cc(-c4ccc(C(C)C(O)(c5ccc6oc(=O)n(C)c6c5)C(F)(F)F)c(Cl)c4)ccc3F)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)ccc1F
• InChI: InChI=1S/C52H38Cl2F8N2O9/c1-6-70-45(65)35-19-27(9-15-39(35)55)30-8-14-34(38(54)22-30)26(3)50(52(60,61)62,32-12-18-44-42(24-32)64(5)48(68)72-44)73-46(66)36-20-28(10-16-40(36)56)29-7-13-33(37(53)21-29)25(2)49(69,51(57,58)59)31-11-17-43-41(23-31)63(4)47(67)71-43/h7-26,69H,6H2,1-5H3
• InChIKey: FEHUGHFABKYAQF-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 143.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.77
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoate?

The IUPAC name of ethyl 5-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoate (CID 91346320) is ethyl 5-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoate.

What is the SMILES notation for ethyl 5-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoate?

The canonical SMILES for ethyl 5-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoate is CCOC(=O)c1cc(-c2ccc(C(C)C(OC(=O)c3cc(-c4ccc(C(C)C(O)(c5ccc6oc(=O)n(C)c6c5)C(F)(F)F)c(Cl)c4)ccc3F)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)ccc1F.

What is the InChIKey of ethyl 5-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoate?

The InChIKey is FEHUGHFABKYAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38Cl2F8N2O9/c1-6-70-45(65)35-19-27(9-15-39(35)55)30-8-14-34(38(54)22-30)26(3)50(52(60,61)62,32-12-18-44-42(24-32)64(5)48(68)72-44)73-46(66)36-20-28(10-16-40(36)56)29-7-13-33(37(53)21-29)25(2)49(69,51(57,58)59)31-11-17-43-41(23-31)63(4)47(67)71-43/h7-26,69H,6H2,1-5H3.

What are the key properties of ethyl 5-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoate?

ethyl 5-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoate has a molecular weight of 1057.77 g/mol, XLogP of 12.64, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoate is sourced from PubChem (CID 91346320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).