4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid

C46H36Cl2F6N2O7 — CID 90772857

About 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid

4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid (PubChem CID 90772857) has the molecular formula C46H36Cl2F6N2O7 and a molecular weight of 913.69 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid
• PubChem CID: 90772857
• Molecular Formula: C46H36Cl2F6N2O7
• Molecular Weight: 913.69 g/mol
• Exact Mass: 912.18
• IUPAC Name: 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid
• SMILES: Cc1cc(C(O)(C(C)c2ccc(Oc3cccc(C(=O)OC(c4ccnc(C)c4)(C(C)c4ccc(Oc5ccc(C(=O)O)cc5)cc4Cl)C(F)(F)F)c3)cc2Cl)C(F)(F)F)ccn1
• InChI: InChI=1S/C46H36Cl2F6N2O7/c1-25-20-31(16-18-55-25)43(60,45(49,50)51)27(3)37-14-12-36(24-39(37)47)62-34-7-5-6-30(22-34)42(59)63-44(46(52,53)54,32-17-19-56-26(2)21-32)28(4)38-15-13-35(23-40(38)48)61-33-10-8-29(9-11-33)41(57)58/h5-24,27-28,60H,1-4H3,(H,57,58)
• InChIKey: YDCLYJWYYXCUAF-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 128.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.69
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid?

The IUPAC name of 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid (CID 90772857) is 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid.

What is the SMILES notation for 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid?

The canonical SMILES for 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid is Cc1cc(C(O)(C(C)c2ccc(Oc3cccc(C(=O)OC(c4ccnc(C)c4)(C(C)c4ccc(Oc5ccc(C(=O)O)cc5)cc4Cl)C(F)(F)F)c3)cc2Cl)C(F)(F)F)ccn1.

What is the InChIKey of 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid?

The InChIKey is YDCLYJWYYXCUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36Cl2F6N2O7/c1-25-20-31(16-18-55-25)43(60,45(49,50)51)27(3)37-14-12-36(24-39(37)47)62-34-7-5-6-30(22-34)42(59)63-44(46(52,53)54,32-17-19-56-26(2)21-32)28(4)38-15-13-35(23-40(38)48)61-33-10-8-29(9-11-33)41(57)58/h5-24,27-28,60H,1-4H3,(H,57,58).

What are the key properties of 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid?

4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid has a molecular weight of 913.69 g/mol, XLogP of 12.65, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 90772857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).