2-[(2E)-2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluoroethyl]-3-fluoropenta-2,4-dienyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H28ClF3N2O5 — CID 163464120

About 2-[(2E)-2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluoroethyl]-3-fluoropenta-2,4-dienyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[(2E)-2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluoroethyl]-3-fluoropenta-2,4-dienyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 163464120) has the molecular formula C33H28ClF3N2O5 and a molecular weight of 625.04 g/mol. Its IUPAC name is 2-[(2E)-2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluoroethyl]-3-fluoropenta-2,4-dienyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2E)-2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluoroethyl]-3-fluoropenta-2,4-dienyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 163464120
• Molecular Formula: C33H28ClF3N2O5
• Molecular Weight: 625.04 g/mol
• Exact Mass: 624.16
• IUPAC Name: 2-[(2E)-2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluoroethyl]-3-fluoropenta-2,4-dienyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: C=C/C(F)=C(/Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1)CC(F)c1cccc2c1OC(C)(c1ccc(Cl)cc1F)O2
• InChI: InChI=1S/C33H28ClF3N2O5/c1-3-24(35)19(15-30-38-27-10-7-18(32(40)41)14-28(27)39(30)17-21-11-12-42-21)13-25(36)22-5-4-6-29-31(22)44-33(2,43-29)23-9-8-20(34)16-26(23)37/h3-10,14,16,21,25H,1,11-13,15,17H2,2H3,(H,40,41)/b24-19-/t21-,25?,33?/m0/s1
• InChIKey: BRBPHKVDLXENTJ-FVMVCQDUSA-N
• XLogP: 8.01
• TPSA: 82.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.04
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluoroethyl]-3-fluoropenta-2,4-dienyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[(2E)-2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluoroethyl]-3-fluoropenta-2,4-dienyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 163464120) is 2-[(2E)-2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluoroethyl]-3-fluoropenta-2,4-dienyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[(2E)-2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluoroethyl]-3-fluoropenta-2,4-dienyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[(2E)-2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluoroethyl]-3-fluoropenta-2,4-dienyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C=C/C(F)=C(/Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1)CC(F)c1cccc2c1OC(C)(c1ccc(Cl)cc1F)O2.

What is the InChIKey of 2-[(2E)-2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluoroethyl]-3-fluoropenta-2,4-dienyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is BRBPHKVDLXENTJ-FVMVCQDUSA-N. The full InChI is InChI=1S/C33H28ClF3N2O5/c1-3-24(35)19(15-30-38-27-10-7-18(32(40)41)14-28(27)39(30)17-21-11-12-42-21)13-25(36)22-5-4-6-29-31(22)44-33(2,43-29)23-9-8-20(34)16-26(23)37/h3-10,14,16,21,25H,1,11-13,15,17H2,2H3,(H,40,41)/b24-19-/t21-,25?,33?/m0/s1.

What are the key properties of 2-[(2E)-2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluoroethyl]-3-fluoropenta-2,4-dienyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[(2E)-2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluoroethyl]-3-fluoropenta-2,4-dienyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 625.04 g/mol, XLogP of 8.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluoroethyl]-3-fluoropenta-2,4-dienyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163464120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).