5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid

C22H15Cl2F4NO4 — CID 46940641

IUPAC5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
SMILESCC(c1ccc(Oc2ccc(F)c(C(=O)O)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H15Cl2F4NO4/c1-11(21(32,22(26,27)28)12-6-7-29-19(24)8-12)15-4-2-14(10-17(15)23)33-13-3-5-18(25)16(9-13)20(30)31/h2-11,32H,1H3,(H,30,31)
InChIKeyXMDBEVAUQURLPM-UHFFFAOYSA-N
MW504.26 g/mol
LogP6.57
Rot. Bonds6

About 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid

5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid (PubChem CID 46940641) has the molecular formula C22H15Cl2F4NO4 and a molecular weight of 504.26 g/mol. Its IUPAC name is 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
PubChem CID46940641
Molecular FormulaC22H15Cl2F4NO4
Molecular Weight504.26 g/mol
Exact Mass503.03
IUPAC Name5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
SMILESCC(c1ccc(Oc2ccc(F)c(C(=O)O)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H15Cl2F4NO4/c1-11(21(32,22(26,27)28)12-6-7-29-19(24)8-12)15-4-2-14(10-17(15)23)33-13-3-5-18(25)16(9-13)20(30)31/h2-11,32H,1H3,(H,30,31)
InChIKeyXMDBEVAUQURLPM-UHFFFAOYSA-N
XLogP6.57
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.26
LogP ≤ 56.57
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 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid?
The IUPAC name of 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid (CID 46940641) is 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid?
The canonical SMILES for 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid is CC(c1ccc(Oc2ccc(F)c(C(=O)O)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid?
The InChIKey is XMDBEVAUQURLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F4NO4/c1-11(21(32,22(26,27)28)12-6-7-29-19(24)8-12)15-4-2-14(10-17(15)23)33-13-3-5-18(25)16(9-13)20(30)31/h2-11,32H,1H3,(H,30,31).
What are the key properties of 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid?
5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid has a molecular weight of 504.26 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 46940641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).