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

C23H18Cl2F3NO4 — CID 46940556

IUPAC2-[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid
SMILESCC(c1ccc(Oc2cccc(CC(=O)O)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C23H18Cl2F3NO4/c1-13(22(32,23(26,27)28)15-7-8-29-20(25)11-15)18-6-5-17(12-19(18)24)33-16-4-2-3-14(9-16)10-21(30)31/h2-9,11-13,32H,10H2,1H3,(H,30,31)
InChIKeyNRARTRANLCDHRI-UHFFFAOYSA-N
MW500.30 g/mol
LogP6.36
Rot. Bonds7

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

2-[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid (PubChem CID 46940556) has the molecular formula C23H18Cl2F3NO4 and a molecular weight of 500.30 g/mol. Its IUPAC name is 2-[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid
PubChem CID46940556
Molecular FormulaC23H18Cl2F3NO4
Molecular Weight500.30 g/mol
Exact Mass499.06
IUPAC Name2-[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid
SMILESCC(c1ccc(Oc2cccc(CC(=O)O)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C23H18Cl2F3NO4/c1-13(22(32,23(26,27)28)15-7-8-29-20(25)11-15)18-6-5-17(12-19(18)24)33-16-4-2-3-14(9-16)10-21(30)31/h2-9,11-13,32H,10H2,1H3,(H,30,31)
InChIKeyNRARTRANLCDHRI-UHFFFAOYSA-N
XLogP6.36
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.30
LogP ≤ 56.36
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-[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid (CID 46940556) is 2-[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid is CC(c1ccc(Oc2cccc(CC(=O)O)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 2-[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid?
The InChIKey is NRARTRANLCDHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3NO4/c1-13(22(32,23(26,27)28)15-7-8-29-20(25)11-15)18-6-5-17(12-19(18)24)33-16-4-2-3-14(9-16)10-21(30)31/h2-9,11-13,32H,10H2,1H3,(H,30,31).
What are the key properties of 2-[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid?
2-[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid has a molecular weight of 500.30 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 46940556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).