4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide

C27H24ClN3O5 — CID 123362492

About 4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide

4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide (PubChem CID 123362492) has the molecular formula C27H24ClN3O5 and a molecular weight of 505.96 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide
• PubChem CID: 123362492
• Molecular Formula: C27H24ClN3O5
• Molecular Weight: 505.96 g/mol
• Exact Mass: 505.14
• IUPAC Name: 4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-c2ccc(-c3cc4nc(OC5COC6C(O)COC56)[nH]c4cc3Cl)cc2)cc1
• InChI: InChI=1S/C27H24ClN3O5/c1-29-26(33)17-8-4-15(5-9-17)14-2-6-16(7-3-14)18-10-20-21(11-19(18)28)31-27(30-20)36-23-13-35-24-22(32)12-34-25(23)24/h2-11,22-25,32H,12-13H2,1H3,(H,29,33)(H,30,31)
• InChIKey: RTOYIQZCEADLHH-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 105.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.96
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide?

The IUPAC name of 4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide (CID 123362492) is 4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide.

What is the SMILES notation for 4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide?

The canonical SMILES for 4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(-c3cc4nc(OC5COC6C(O)COC56)[nH]c4cc3Cl)cc2)cc1.

What is the InChIKey of 4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide?

The InChIKey is RTOYIQZCEADLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5/c1-29-26(33)17-8-4-15(5-9-17)14-2-6-16(7-3-14)18-10-20-21(11-19(18)28)31-27(30-20)36-23-13-35-24-22(32)12-34-25(23)24/h2-11,22-25,32H,12-13H2,1H3,(H,29,33)(H,30,31).

What are the key properties of 4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide?

4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide has a molecular weight of 505.96 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 123362492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).