4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid

C24H19ClF3NO5 — CID 162022525

IUPAC4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
SMILESCOc1cn(C(C)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C24H19ClF3NO5/c1-13(20(30)9-14-3-5-15(6-4-14)23(32)33)29-12-21(34-2)18(11-22(29)31)17-10-16(25)7-8-19(17)24(26,27)28/h3-8,10-13H,9H2,1-2H3,(H,32,33)
InChIKeyYUXXNQIXFZCKBK-UHFFFAOYSA-N
MW493.87 g/mol
LogP5.27
Rot. Bonds7

About 4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid

4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid (PubChem CID 162022525) has the molecular formula C24H19ClF3NO5 and a molecular weight of 493.87 g/mol. Its IUPAC name is 4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
PubChem CID162022525
Molecular FormulaC24H19ClF3NO5
Molecular Weight493.87 g/mol
Exact Mass493.09
IUPAC Name4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
SMILESCOc1cn(C(C)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C24H19ClF3NO5/c1-13(20(30)9-14-3-5-15(6-4-14)23(32)33)29-12-21(34-2)18(11-22(29)31)17-10-16(25)7-8-19(17)24(26,27)28/h3-8,10-13H,9H2,1-2H3,(H,32,33)
InChIKeyYUXXNQIXFZCKBK-UHFFFAOYSA-N
XLogP5.27
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.87
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
The IUPAC name of 4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid (CID 162022525) is 4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
The canonical SMILES for 4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid is COc1cn(C(C)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of 4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
The InChIKey is YUXXNQIXFZCKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3NO5/c1-13(20(30)9-14-3-5-15(6-4-14)23(32)33)29-12-21(34-2)18(11-22(29)31)17-10-16(25)7-8-19(17)24(26,27)28/h3-8,10-13H,9H2,1-2H3,(H,32,33).
What are the key properties of 4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid has a molecular weight of 493.87 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid is sourced from PubChem (CID 162022525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).