3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-2-one

C25H25Cl2N3O2 — CID 68648055

About 3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-2-one

3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-2-one (PubChem CID 68648055) has the molecular formula C25H25Cl2N3O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is 3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-2-one
• PubChem CID: 68648055
• Molecular Formula: C25H25Cl2N3O2
• Molecular Weight: 470.40 g/mol
• Exact Mass: 469.13
• IUPAC Name: 3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-2-one
• SMILES: O=C1C(Cc2c(Cl)cc(OCc3ccccc3)cc2Cl)CCN1n1cnc2c1CCCC2
• InChI: InChI=1S/C25H25Cl2N3O2/c26-21-13-19(32-15-17-6-2-1-3-7-17)14-22(27)20(21)12-18-10-11-29(25(18)31)30-16-28-23-8-4-5-9-24(23)30/h1-3,6-7,13-14,16,18H,4-5,8-12,15H2
• InChIKey: VSUHHYNNJIHLLC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.40
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-2-one?

The IUPAC name of 3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-2-one (CID 68648055) is 3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-2-one.

What is the SMILES notation for 3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-2-one?

The canonical SMILES for 3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-2-one is O=C1C(Cc2c(Cl)cc(OCc3ccccc3)cc2Cl)CCN1n1cnc2c1CCCC2.

What is the InChIKey of 3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-2-one?

The InChIKey is VSUHHYNNJIHLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O2/c26-21-13-19(32-15-17-6-2-1-3-7-17)14-22(27)20(21)12-18-10-11-29(25(18)31)30-16-28-23-8-4-5-9-24(23)30/h1-3,6-7,13-14,16,18H,4-5,8-12,15H2.

What are the key properties of 3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-2-one?

3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-2-one has a molecular weight of 470.40 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 68648055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).