4-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]benzoic acid

C32H22F3NO3 — CID 68870585

IUPAC4-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(-c3ccccc3OCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)n2)cc1
InChIInChI=1S/C32H22F3NO3/c33-32(34,35)26-18-16-23(17-19-26)22-10-8-21(9-11-22)20-39-30-7-2-1-4-27(30)29-6-3-5-28(36-29)24-12-14-25(15-13-24)31(37)38/h1-19H,20H2,(H,37,38)
InChIKeyCIFAXUZISMVZJT-UHFFFAOYSA-N
MW525.53 g/mol
LogP8.38
Rot. Bonds7

About 4-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]benzoic acid

4-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]benzoic acid (PubChem CID 68870585) has the molecular formula C32H22F3NO3 and a molecular weight of 525.53 g/mol. Its IUPAC name is 4-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]benzoic acid
PubChem CID68870585
Molecular FormulaC32H22F3NO3
Molecular Weight525.53 g/mol
Exact Mass525.16
IUPAC Name4-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(-c3ccccc3OCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)n2)cc1
InChIInChI=1S/C32H22F3NO3/c33-32(34,35)26-18-16-23(17-19-26)22-10-8-21(9-11-22)20-39-30-7-2-1-4-27(30)29-6-3-5-28(36-29)24-12-14-25(15-13-24)31(37)38/h1-19H,20H2,(H,37,38)
InChIKeyCIFAXUZISMVZJT-UHFFFAOYSA-N
XLogP8.38
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]benzoic acid (CID 68870585) is 4-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]benzoic acid is O=C(O)c1ccc(-c2cccc(-c3ccccc3OCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)n2)cc1.
What is the InChIKey of 4-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]benzoic acid?
The InChIKey is CIFAXUZISMVZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F3NO3/c33-32(34,35)26-18-16-23(17-19-26)22-10-8-21(9-11-22)20-39-30-7-2-1-4-27(30)29-6-3-5-28(36-29)24-12-14-25(15-13-24)31(37)38/h1-19H,20H2,(H,37,38).
What are the key properties of 4-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]benzoic acid?
4-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]benzoic acid has a molecular weight of 525.53 g/mol, XLogP of 8.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 68870585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).