2-[4-[(2R)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]-3-phenylpropoxy]benzoyl]oxypropan-2-yl]phenoxy]-3-phenylpropoxy]phenyl]acetic acid

C51H40F12O9 — CID 90823486

IUPAC2-[4-[(2R)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]-3-phenylpropoxy]benzoyl]oxypropan-2-yl]phenoxy]-3-phenylpropoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OC[C@@H](Cc2ccccc2)Oc2ccc(C(OC(=O)c3ccc(OC[C@@H](Cc4ccccc4)Oc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C51H40F12O9/c52-48(53,54)46(67,49(55,56)57)36-15-23-40(24-16-36)70-43(28-33-9-5-2-6-10-33)31-69-39-21-13-35(14-22-39)45(66)72-47(50(58,59)60,51(61,62)63)37-17-25-41(26-18-37)71-42(27-32-7-3-1-4-8-32)30-68-38-19-11-34(12-20-38)29-44(64)65/h1-26,42-43,67H,27-31H2,(H,64,65)/t42-,43-/m1/s1
InChIKeyYABXLXVHJHQJDN-OCQXTOTRSA-N
MW1024.85 g/mol
LogP11.94
Rot. Bonds20

About 2-[4-[(2R)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]-3-phenylpropoxy]benzoyl]oxypropan-2-yl]phenoxy]-3-phenylpropoxy]phenyl]acetic acid

2-[4-[(2R)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]-3-phenylpropoxy]benzoyl]oxypropan-2-yl]phenoxy]-3-phenylpropoxy]phenyl]acetic acid (PubChem CID 90823486) has the molecular formula C51H40F12O9 and a molecular weight of 1024.85 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]-3-phenylpropoxy]benzoyl]oxypropan-2-yl]phenoxy]-3-phenylpropoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]-3-phenylpropoxy]benzoyl]oxypropan-2-yl]phenoxy]-3-phenylpropoxy]phenyl]acetic acid
PubChem CID90823486
Molecular FormulaC51H40F12O9
Molecular Weight1024.85 g/mol
Exact Mass1024.25
IUPAC Name2-[4-[(2R)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]-3-phenylpropoxy]benzoyl]oxypropan-2-yl]phenoxy]-3-phenylpropoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OC[C@@H](Cc2ccccc2)Oc2ccc(C(OC(=O)c3ccc(OC[C@@H](Cc4ccccc4)Oc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C51H40F12O9/c52-48(53,54)46(67,49(55,56)57)36-15-23-40(24-16-36)70-43(28-33-9-5-2-6-10-33)31-69-39-21-13-35(14-22-39)45(66)72-47(50(58,59)60,51(61,62)63)37-17-25-41(26-18-37)71-42(27-32-7-3-1-4-8-32)30-68-38-19-11-34(12-20-38)29-44(64)65/h1-26,42-43,67H,27-31H2,(H,64,65)/t42-,43-/m1/s1
InChIKeyYABXLXVHJHQJDN-OCQXTOTRSA-N
XLogP11.94
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.85
LogP ≤ 511.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2R)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]-3-phenylpropoxy]benzoyl]oxypropan-2-yl]phenoxy]-3-phenylpropoxy]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]-3-phenylpropoxy]benzoyl]oxypropan-2-yl]phenoxy]-3-phenylpropoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2R)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]-3-phenylpropoxy]benzoyl]oxypropan-2-yl]phenoxy]-3-phenylpropoxy]phenyl]acetic acid (CID 90823486) is 2-[4-[(2R)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]-3-phenylpropoxy]benzoyl]oxypropan-2-yl]phenoxy]-3-phenylpropoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2R)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]-3-phenylpropoxy]benzoyl]oxypropan-2-yl]phenoxy]-3-phenylpropoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2R)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]-3-phenylpropoxy]benzoyl]oxypropan-2-yl]phenoxy]-3-phenylpropoxy]phenyl]acetic acid is O=C(O)Cc1ccc(OC[C@@H](Cc2ccccc2)Oc2ccc(C(OC(=O)c3ccc(OC[C@@H](Cc4ccccc4)Oc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[(2R)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]-3-phenylpropoxy]benzoyl]oxypropan-2-yl]phenoxy]-3-phenylpropoxy]phenyl]acetic acid?
The InChIKey is YABXLXVHJHQJDN-OCQXTOTRSA-N. The full InChI is InChI=1S/C51H40F12O9/c52-48(53,54)46(67,49(55,56)57)36-15-23-40(24-16-36)70-43(28-33-9-5-2-6-10-33)31-69-39-21-13-35(14-22-39)45(66)72-47(50(58,59)60,51(61,62)63)37-17-25-41(26-18-37)71-42(27-32-7-3-1-4-8-32)30-68-38-19-11-34(12-20-38)29-44(64)65/h1-26,42-43,67H,27-31H2,(H,64,65)/t42-,43-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]-3-phenylpropoxy]benzoyl]oxypropan-2-yl]phenoxy]-3-phenylpropoxy]phenyl]acetic acid?
2-[4-[(2R)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]-3-phenylpropoxy]benzoyl]oxypropan-2-yl]phenoxy]-3-phenylpropoxy]phenyl]acetic acid has a molecular weight of 1024.85 g/mol, XLogP of 11.94, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]-3-phenylpropoxy]benzoyl]oxypropan-2-yl]phenoxy]-3-phenylpropoxy]phenyl]acetic acid is sourced from PubChem (CID 90823486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).