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

C23H18Cl2F3NO5 — CID 46940555

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

4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid (PubChem CID 46940555) has the molecular formula C23H18Cl2F3NO5 and a molecular weight of 516.30 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid
• PubChem CID: 46940555
• Molecular Formula: C23H18Cl2F3NO5
• Molecular Weight: 516.30 g/mol
• Exact Mass: 515.05
• IUPAC Name: 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid
• SMILES: COc1cc(Oc2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)ccc1C(=O)O
• InChI: InChI=1S/C23H18Cl2F3NO5/c1-12(22(32,23(26,27)28)13-7-8-29-20(25)9-13)16-5-3-14(10-18(16)24)34-15-4-6-17(21(30)31)19(11-15)33-2/h3-12,32H,1-2H3,(H,30,31)
• InChIKey: NAOXTJKPQJBOHE-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 88.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.30
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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]-2-methoxybenzoic acid?

The IUPAC name of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid (CID 46940555) is 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic 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]-2-methoxybenzoic acid?

The canonical SMILES for 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid is COc1cc(Oc2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)ccc1C(=O)O.

What is the InChIKey of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid?

The InChIKey is NAOXTJKPQJBOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3NO5/c1-12(22(32,23(26,27)28)13-7-8-29-20(25)9-13)16-5-3-14(10-18(16)24)34-15-4-6-17(21(30)31)19(11-15)33-2/h3-12,32H,1-2H3,(H,30,31).

What are the key properties of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid?

4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid has a molecular weight of 516.30 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2-methoxybenzoic acid is sourced from PubChem (CID 46940555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).