6-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one

C25H29Cl2N3O4 — CID 90839649

About 6-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one

6-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 90839649) has the molecular formula C25H29Cl2N3O4 and a molecular weight of 506.43 g/mol. Its IUPAC name is 6-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 90839649
• Molecular Formula: C25H29Cl2N3O4
• Molecular Weight: 506.43 g/mol
• Exact Mass: 505.15
• IUPAC Name: 6-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: CC1(C)Cc2cc(Cl)cc(OCC(O)CN3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)c2O1
• InChI: InChI=1S/C25H29Cl2N3O4/c1-25(2)12-15-9-17(27)11-22(23(15)34-25)33-14-19(31)13-29-7-5-18(6-8-29)30-21-4-3-16(26)10-20(21)28-24(30)32/h3-4,9-11,18-19,31H,5-8,12-14H2,1-2H3,(H,28,32)
• InChIKey: OCXOCWWIUJYGBO-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 79.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.43
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 6-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 90839649) is 6-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 6-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 6-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC1(C)Cc2cc(Cl)cc(OCC(O)CN3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)c2O1.

What is the InChIKey of 6-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is OCXOCWWIUJYGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O4/c1-25(2)12-15-9-17(27)11-22(23(15)34-25)33-14-19(31)13-29-7-5-18(6-8-29)30-21-4-3-16(26)10-20(21)28-24(30)32/h3-4,9-11,18-19,31H,5-8,12-14H2,1-2H3,(H,28,32).

What are the key properties of 6-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one?

6-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 506.43 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 90839649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).