4-(1H-benzimidazol-2-ylmethoxy)-3-[2-[(4-bromo-2-fluorophenyl)methyl]cyclopropyl]benzoic acid

C25H20BrFN2O3 — CID 142026290

About 4-(1H-benzimidazol-2-ylmethoxy)-3-[2-[(4-bromo-2-fluorophenyl)methyl]cyclopropyl]benzoic acid

4-(1H-benzimidazol-2-ylmethoxy)-3-[2-[(4-bromo-2-fluorophenyl)methyl]cyclopropyl]benzoic acid (PubChem CID 142026290) has the molecular formula C25H20BrFN2O3 and a molecular weight of 495.35 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylmethoxy)-3-[2-[(4-bromo-2-fluorophenyl)methyl]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-(1H-benzimidazol-2-ylmethoxy)-3-[2-[(4-bromo-2-fluorophenyl)methyl]cyclopropyl]benzoic acid
• PubChem CID: 142026290
• Molecular Formula: C25H20BrFN2O3
• Molecular Weight: 495.35 g/mol
• Exact Mass: 494.06
• IUPAC Name: 4-(1H-benzimidazol-2-ylmethoxy)-3-[2-[(4-bromo-2-fluorophenyl)methyl]cyclopropyl]benzoic acid
• SMILES: O=C(O)c1ccc(OCc2nc3ccccc3[nH]2)c(C2CC2Cc2ccc(Br)cc2F)c1
• InChI: InChI=1S/C25H20BrFN2O3/c26-17-7-5-14(20(27)12-17)9-16-11-18(16)19-10-15(25(30)31)6-8-23(19)32-13-24-28-21-3-1-2-4-22(21)29-24/h1-8,10,12,16,18H,9,11,13H2,(H,28,29)(H,30,31)
• InChIKey: AHUHOPYUCSCPKO-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 75.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.35
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylmethoxy)-3-[2-[(4-bromo-2-fluorophenyl)methyl]cyclopropyl]benzoic acid?

The IUPAC name of 4-(1H-benzimidazol-2-ylmethoxy)-3-[2-[(4-bromo-2-fluorophenyl)methyl]cyclopropyl]benzoic acid (CID 142026290) is 4-(1H-benzimidazol-2-ylmethoxy)-3-[2-[(4-bromo-2-fluorophenyl)methyl]cyclopropyl]benzoic acid.

What is the SMILES notation for 4-(1H-benzimidazol-2-ylmethoxy)-3-[2-[(4-bromo-2-fluorophenyl)methyl]cyclopropyl]benzoic acid?

The canonical SMILES for 4-(1H-benzimidazol-2-ylmethoxy)-3-[2-[(4-bromo-2-fluorophenyl)methyl]cyclopropyl]benzoic acid is O=C(O)c1ccc(OCc2nc3ccccc3[nH]2)c(C2CC2Cc2ccc(Br)cc2F)c1.

What is the InChIKey of 4-(1H-benzimidazol-2-ylmethoxy)-3-[2-[(4-bromo-2-fluorophenyl)methyl]cyclopropyl]benzoic acid?

The InChIKey is AHUHOPYUCSCPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN2O3/c26-17-7-5-14(20(27)12-17)9-16-11-18(16)19-10-15(25(30)31)6-8-23(19)32-13-24-28-21-3-1-2-4-22(21)29-24/h1-8,10,12,16,18H,9,11,13H2,(H,28,29)(H,30,31).

What are the key properties of 4-(1H-benzimidazol-2-ylmethoxy)-3-[2-[(4-bromo-2-fluorophenyl)methyl]cyclopropyl]benzoic acid?

4-(1H-benzimidazol-2-ylmethoxy)-3-[2-[(4-bromo-2-fluorophenyl)methyl]cyclopropyl]benzoic acid has a molecular weight of 495.35 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-benzimidazol-2-ylmethoxy)-3-[2-[(4-bromo-2-fluorophenyl)methyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 142026290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).