2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-4-ylbutan-2-yl)phenoxy]methyl]-5-methoxybenzoic acid

C40H33Cl3F6N2O7 — CID 90877375

About 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-4-ylbutan-2-yl)phenoxy]methyl]-5-methoxybenzoic acid

2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-4-ylbutan-2-yl)phenoxy]methyl]-5-methoxybenzoic acid (PubChem CID 90877375) has the molecular formula C40H33Cl3F6N2O7 and a molecular weight of 874.06 g/mol. Its IUPAC name is 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-4-ylbutan-2-yl)phenoxy]methyl]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-4-ylbutan-2-yl)phenoxy]methyl]-5-methoxybenzoic acid
• PubChem CID: 90877375
• Molecular Formula: C40H33Cl3F6N2O7
• Molecular Weight: 874.06 g/mol
• Exact Mass: 872.13
• IUPAC Name: 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-4-ylbutan-2-yl)phenoxy]methyl]-5-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)c(COc2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1COc1ccc(C(C)C(O)(c2ccncc2)C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C40H33Cl3F6N2O7/c1-21(37(54,39(44,45)46)25-8-11-50-12-9-25)29-6-5-28(17-32(29)41)58-20-24-14-23(31(36(52)53)18-34(24)56-3)19-57-27-4-7-30(33(42)16-27)22(2)38(55,40(47,48)49)26-10-13-51-35(43)15-26/h4-18,21-22,54-55H,19-20H2,1-3H3,(H,52,53)
• InChIKey: LHMUCKCWKMXTQB-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 131.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.06
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-4-ylbutan-2-yl)phenoxy]methyl]-5-methoxybenzoic acid?

The IUPAC name of 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-4-ylbutan-2-yl)phenoxy]methyl]-5-methoxybenzoic acid (CID 90877375) is 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-4-ylbutan-2-yl)phenoxy]methyl]-5-methoxybenzoic acid.

What is the SMILES notation for 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-4-ylbutan-2-yl)phenoxy]methyl]-5-methoxybenzoic acid?

The canonical SMILES for 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-4-ylbutan-2-yl)phenoxy]methyl]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(COc2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1COc1ccc(C(C)C(O)(c2ccncc2)C(F)(F)F)c(Cl)c1.

What is the InChIKey of 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-4-ylbutan-2-yl)phenoxy]methyl]-5-methoxybenzoic acid?

The InChIKey is LHMUCKCWKMXTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33Cl3F6N2O7/c1-21(37(54,39(44,45)46)25-8-11-50-12-9-25)29-6-5-28(17-32(29)41)58-20-24-14-23(31(36(52)53)18-34(24)56-3)19-57-27-4-7-30(33(42)16-27)22(2)38(55,40(47,48)49)26-10-13-51-35(43)15-26/h4-18,21-22,54-55H,19-20H2,1-3H3,(H,52,53).

What are the key properties of 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-4-ylbutan-2-yl)phenoxy]methyl]-5-methoxybenzoic acid?

2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-4-ylbutan-2-yl)phenoxy]methyl]-5-methoxybenzoic acid has a molecular weight of 874.06 g/mol, XLogP of 10.41, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-4-ylbutan-2-yl)phenoxy]methyl]-5-methoxybenzoic acid is sourced from PubChem (CID 90877375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).