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

C24H20Cl2F3NO5 — CID 59508755

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

4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid (PubChem CID 59508755) has the molecular formula C24H20Cl2F3NO5 and a molecular weight of 530.33 g/mol. Its IUPAC name is 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid
• PubChem CID: 59508755
• Molecular Formula: C24H20Cl2F3NO5
• Molecular Weight: 530.33 g/mol
• Exact Mass: 529.07
• IUPAC Name: 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1COc1ccc([C@@H](C)[C@@](O)(c2ccnc(Cl)c2)C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C24H20Cl2F3NO5/c1-13(23(33,24(27,28)29)16-7-8-30-21(26)10-16)18-6-5-17(11-19(18)25)35-12-15-4-3-14(22(31)32)9-20(15)34-2/h3-11,13,33H,12H2,1-2H3,(H,31,32)/t13-,23-/m1/s1
• InChIKey: OJFPFNHTUFVJNZ-JCQPUDPBSA-N
• XLogP: 6.23
• TPSA: 88.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.33
LogP ≤ 5	6.23
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-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid?

The IUPAC name of 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid (CID 59508755) is 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid?

The canonical SMILES for 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1COc1ccc([C@@H](C)[C@@](O)(c2ccnc(Cl)c2)C(F)(F)F)c(Cl)c1.

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

The InChIKey is OJFPFNHTUFVJNZ-JCQPUDPBSA-N. The full InChI is InChI=1S/C24H20Cl2F3NO5/c1-13(23(33,24(27,28)29)16-7-8-30-21(26)10-16)18-6-5-17(11-19(18)25)35-12-15-4-3-14(22(31)32)9-20(15)34-2/h3-11,13,33H,12H2,1-2H3,(H,31,32)/t13-,23-/m1/s1.

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

4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid has a molecular weight of 530.33 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 59508755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).