4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid

C22H16Cl2F3NO3 — CID 46939953

IUPAC4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
SMILESCC(c1ccc(-c2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H16Cl2F3NO3/c1-12(21(31,22(25,26)27)16-8-9-28-19(24)11-16)17-7-6-15(10-18(17)23)13-2-4-14(5-3-13)20(29)30/h2-12,31H,1H3,(H,29,30)
InChIKeyXPOJSLIQSPSYHF-UHFFFAOYSA-N
MW470.27 g/mol
LogP6.31
Rot. Bonds5

About 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid

4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid (PubChem CID 46939953) has the molecular formula C22H16Cl2F3NO3 and a molecular weight of 470.27 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
PubChem CID46939953
Molecular FormulaC22H16Cl2F3NO3
Molecular Weight470.27 g/mol
Exact Mass469.05
IUPAC Name4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
SMILESCC(c1ccc(-c2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H16Cl2F3NO3/c1-12(21(31,22(25,26)27)16-8-9-28-19(24)11-16)17-7-6-15(10-18(17)23)13-2-4-14(5-3-13)20(29)30/h2-12,31H,1H3,(H,29,30)
InChIKeyXPOJSLIQSPSYHF-UHFFFAOYSA-N
XLogP6.31
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.27
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid?
The IUPAC name of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid (CID 46939953) is 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid is CC(c1ccc(-c2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid?
The InChIKey is XPOJSLIQSPSYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3NO3/c1-12(21(31,22(25,26)27)16-8-9-28-19(24)11-16)17-7-6-15(10-18(17)23)13-2-4-14(5-3-13)20(29)30/h2-12,31H,1H3,(H,29,30).
What are the key properties of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid?
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid has a molecular weight of 470.27 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 46939953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).