2-phenoxy-5-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonyl]benzoic acid

C27H18F3NO5 — CID 58034937

IUPAC2-phenoxy-5-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonyl]benzoic acid
SMILESO=C(c1ccc(Oc2ccccc2)c(C(=O)O)c1)c1ccc(OCc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C27H18F3NO5/c28-27(29,30)19-9-6-17(7-10-19)16-35-21-11-12-23(31-15-21)25(32)18-8-13-24(22(14-18)26(33)34)36-20-4-2-1-3-5-20/h1-15H,16H2,(H,33,34)
InChIKeyXBBIGAUQSQIZFR-UHFFFAOYSA-N
MW493.44 g/mol
LogP6.40
Rot. Bonds8

About 2-phenoxy-5-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonyl]benzoic acid

2-phenoxy-5-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonyl]benzoic acid (PubChem CID 58034937) has the molecular formula C27H18F3NO5 and a molecular weight of 493.44 g/mol. Its IUPAC name is 2-phenoxy-5-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-phenoxy-5-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonyl]benzoic acid
PubChem CID58034937
Molecular FormulaC27H18F3NO5
Molecular Weight493.44 g/mol
Exact Mass493.11
IUPAC Name2-phenoxy-5-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonyl]benzoic acid
SMILESO=C(c1ccc(Oc2ccccc2)c(C(=O)O)c1)c1ccc(OCc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C27H18F3NO5/c28-27(29,30)19-9-6-17(7-10-19)16-35-21-11-12-23(31-15-21)25(32)18-8-13-24(22(14-18)26(33)34)36-20-4-2-1-3-5-20/h1-15H,16H2,(H,33,34)
InChIKeyXBBIGAUQSQIZFR-UHFFFAOYSA-N
XLogP6.40
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-5-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonyl]benzoic acid?
The IUPAC name of 2-phenoxy-5-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonyl]benzoic acid (CID 58034937) is 2-phenoxy-5-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonyl]benzoic acid.
What is the SMILES notation for 2-phenoxy-5-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonyl]benzoic acid?
The canonical SMILES for 2-phenoxy-5-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonyl]benzoic acid is O=C(c1ccc(Oc2ccccc2)c(C(=O)O)c1)c1ccc(OCc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 2-phenoxy-5-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonyl]benzoic acid?
The InChIKey is XBBIGAUQSQIZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3NO5/c28-27(29,30)19-9-6-17(7-10-19)16-35-21-11-12-23(31-15-21)25(32)18-8-13-24(22(14-18)26(33)34)36-20-4-2-1-3-5-20/h1-15H,16H2,(H,33,34).
What are the key properties of 2-phenoxy-5-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonyl]benzoic acid?
2-phenoxy-5-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonyl]benzoic acid has a molecular weight of 493.44 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-5-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonyl]benzoic acid is sourced from PubChem (CID 58034937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).