3-phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

C29H23F3O3 — CID 68674201

IUPAC3-phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C29H23F3O3/c30-29(31,32)25-13-9-21(10-14-25)24-8-4-5-20(17-24)19-35-26-15-11-23(12-16-26)27(18-28(33)34)22-6-2-1-3-7-22/h1-17,27H,18-19H2,(H,33,34)
InChIKeyONBZQXKKRNZJOZ-UHFFFAOYSA-N
MW476.49 g/mol
LogP7.56
Rot. Bonds8

About 3-phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

3-phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 68674201) has the molecular formula C29H23F3O3 and a molecular weight of 476.49 g/mol. Its IUPAC name is 3-phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID68674201
Molecular FormulaC29H23F3O3
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC Name3-phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C29H23F3O3/c30-29(31,32)25-13-9-21(10-14-25)24-8-4-5-20(17-24)19-35-26-15-11-23(12-16-26)27(18-28(33)34)22-6-2-1-3-7-22/h1-17,27H,18-19H2,(H,33,34)
InChIKeyONBZQXKKRNZJOZ-UHFFFAOYSA-N
XLogP7.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (CID 68674201) is 3-phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CC(c1ccccc1)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 3-phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is ONBZQXKKRNZJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3O3/c30-29(31,32)25-13-9-21(10-14-25)24-8-4-5-20(17-24)19-35-26-15-11-23(12-16-26)27(18-28(33)34)22-6-2-1-3-7-22/h1-17,27H,18-19H2,(H,33,34).
What are the key properties of 3-phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
3-phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 476.49 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 68674201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).