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

C22H16Cl2F3NO4 — CID 46940466

IUPAC4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
SMILESCC(c1ccc(Oc2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H16Cl2F3NO4/c1-12(21(31,22(25,26)27)14-8-9-28-19(24)10-14)17-7-6-16(11-18(17)23)32-15-4-2-13(3-5-15)20(29)30/h2-12,31H,1H3,(H,29,30)
InChIKeyTVJPOVMSMOAVOS-UHFFFAOYSA-N
MW486.27 g/mol
LogP6.43
Rot. Bonds6

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

4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (PubChem CID 46940466) has the molecular formula C22H16Cl2F3NO4 and a molecular weight of 486.27 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
PubChem CID46940466
Molecular FormulaC22H16Cl2F3NO4
Molecular Weight486.27 g/mol
Exact Mass485.04
IUPAC Name4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
SMILESCC(c1ccc(Oc2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H16Cl2F3NO4/c1-12(21(31,22(25,26)27)14-8-9-28-19(24)10-14)17-7-6-16(11-18(17)23)32-15-4-2-13(3-5-15)20(29)30/h2-12,31H,1H3,(H,29,30)
InChIKeyTVJPOVMSMOAVOS-UHFFFAOYSA-N
XLogP6.43
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.27
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]phenoxy]benzoic acid?
The IUPAC name of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (CID 46940466) is 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]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]phenoxy]benzoic acid?
The canonical SMILES for 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid is CC(c1ccc(Oc2ccc(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]phenoxy]benzoic acid?
The InChIKey is TVJPOVMSMOAVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3NO4/c1-12(21(31,22(25,26)27)14-8-9-28-19(24)10-14)17-7-6-16(11-18(17)23)32-15-4-2-13(3-5-15)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]phenoxy]benzoic acid?
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid has a molecular weight of 486.27 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]phenoxy]benzoic acid is sourced from PubChem (CID 46940466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).