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

C22H15Cl3F3NO4 — CID 46940468

IUPAC2-chloro-4-[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)c(Cl)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H15Cl3F3NO4/c1-11(21(32,22(26,27)28)12-6-7-29-19(25)8-12)15-4-2-13(9-17(15)23)33-14-3-5-16(20(30)31)18(24)10-14/h2-11,32H,1H3,(H,30,31)
InChIKeyPQPYHHXSODQHSQ-UHFFFAOYSA-N
MW520.72 g/mol
LogP7.09
Rot. Bonds6

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

2-chloro-4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (PubChem CID 46940468) has the molecular formula C22H15Cl3F3NO4 and a molecular weight of 520.72 g/mol. Its IUPAC name is 2-chloro-4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
PubChem CID46940468
Molecular FormulaC22H15Cl3F3NO4
Molecular Weight520.72 g/mol
Exact Mass519.00
IUPAC Name2-chloro-4-[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)c(Cl)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H15Cl3F3NO4/c1-11(21(32,22(26,27)28)12-6-7-29-19(25)8-12)15-4-2-13(9-17(15)23)33-14-3-5-16(20(30)31)18(24)10-14/h2-11,32H,1H3,(H,30,31)
InChIKeyPQPYHHXSODQHSQ-UHFFFAOYSA-N
XLogP7.09
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 57.09
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 2-chloro-4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The IUPAC name of 2-chloro-4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (CID 46940468) is 2-chloro-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 2-chloro-4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The canonical SMILES for 2-chloro-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)c(Cl)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 2-chloro-4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The InChIKey is PQPYHHXSODQHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3F3NO4/c1-11(21(32,22(26,27)28)12-6-7-29-19(25)8-12)15-4-2-13(9-17(15)23)33-14-3-5-16(20(30)31)18(24)10-14/h2-11,32H,1H3,(H,30,31).
What are the key properties of 2-chloro-4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
2-chloro-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 520.72 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-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 46940468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).