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

C23H16Cl2F3NO4 — CID 160773079

IUPAC4-[3-[5-chloro-4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
SMILESCC(C(=O)Cc1ccc(C(=O)O)cc1)n1cc(Cl)c(-c2cc(Cl)ccc2C(F)(F)F)cc1=O
InChIInChI=1S/C23H16Cl2F3NO4/c1-12(20(30)8-13-2-4-14(5-3-13)22(32)33)29-11-19(25)17(10-21(29)31)16-9-15(24)6-7-18(16)23(26,27)28/h2-7,9-12H,8H2,1H3,(H,32,33)
InChIKeyRZOQTCJKBKAXQD-UHFFFAOYSA-N
MW498.28 g/mol
LogP5.91
Rot. Bonds6

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

4-[3-[5-chloro-4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid (PubChem CID 160773079) has the molecular formula C23H16Cl2F3NO4 and a molecular weight of 498.28 g/mol. Its IUPAC name is 4-[3-[5-chloro-4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[5-chloro-4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
PubChem CID160773079
Molecular FormulaC23H16Cl2F3NO4
Molecular Weight498.28 g/mol
Exact Mass497.04
IUPAC Name4-[3-[5-chloro-4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
SMILESCC(C(=O)Cc1ccc(C(=O)O)cc1)n1cc(Cl)c(-c2cc(Cl)ccc2C(F)(F)F)cc1=O
InChIInChI=1S/C23H16Cl2F3NO4/c1-12(20(30)8-13-2-4-14(5-3-13)22(32)33)29-11-19(25)17(10-21(29)31)16-9-15(24)6-7-18(16)23(26,27)28/h2-7,9-12H,8H2,1H3,(H,32,33)
InChIKeyRZOQTCJKBKAXQD-UHFFFAOYSA-N
XLogP5.91
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.28
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-chloro-4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
The IUPAC name of 4-[3-[5-chloro-4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid (CID 160773079) is 4-[3-[5-chloro-4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid.
What is the SMILES notation for 4-[3-[5-chloro-4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
The canonical SMILES for 4-[3-[5-chloro-4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid is CC(C(=O)Cc1ccc(C(=O)O)cc1)n1cc(Cl)c(-c2cc(Cl)ccc2C(F)(F)F)cc1=O.
What is the InChIKey of 4-[3-[5-chloro-4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
The InChIKey is RZOQTCJKBKAXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3NO4/c1-12(20(30)8-13-2-4-14(5-3-13)22(32)33)29-11-19(25)17(10-21(29)31)16-9-15(24)6-7-18(16)23(26,27)28/h2-7,9-12H,8H2,1H3,(H,32,33).
What are the key properties of 4-[3-[5-chloro-4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
4-[3-[5-chloro-4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid has a molecular weight of 498.28 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-chloro-4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid is sourced from PubChem (CID 160773079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).