2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoic acid

C26H21ClFN3O6 — CID 154603394

About 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoic acid

2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoic acid (PubChem CID 154603394) has the molecular formula C26H21ClFN3O6 and a molecular weight of 525.92 g/mol. Its IUPAC name is 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoic acid
• PubChem CID: 154603394
• Molecular Formula: C26H21ClFN3O6
• Molecular Weight: 525.92 g/mol
• Exact Mass: 525.11
• IUPAC Name: 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoic acid
• SMILES: COC(=O)CCNC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3cc(OC)c(F)cc3[nH]2)c(C(=O)O)c1
• InChI: InChI=1S/C26H21ClFN3O6/c1-36-21-12-20-19(11-18(21)28)30-24(31-20)15-4-3-5-17(27)23(15)14-7-6-13(10-16(14)26(34)35)25(33)29-9-8-22(32)37-2/h3-7,10-12H,8-9H2,1-2H3,(H,29,33)(H,30,31)(H,34,35)
• InChIKey: SACGBIQFYVPXBB-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 130.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.92
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoic acid?

The IUPAC name of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoic acid (CID 154603394) is 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoic acid.

What is the SMILES notation for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoic acid?

The canonical SMILES for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoic acid is COC(=O)CCNC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3cc(OC)c(F)cc3[nH]2)c(C(=O)O)c1.

What is the InChIKey of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoic acid?

The InChIKey is SACGBIQFYVPXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O6/c1-36-21-12-20-19(11-18(21)28)30-24(31-20)15-4-3-5-17(27)23(15)14-7-6-13(10-16(14)26(34)35)25(33)29-9-8-22(32)37-2/h3-7,10-12H,8-9H2,1-2H3,(H,29,33)(H,30,31)(H,34,35).

What are the key properties of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoic acid?

2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoic acid has a molecular weight of 525.92 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoic acid is sourced from PubChem (CID 154603394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).