1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H29N3O4 — CID 16964783

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 16964783) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 16964783
• Molecular Formula: C29H29N3O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.22
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: CCc1ccc(OCCn2c(C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)nc3ccccc32)cc1
• InChI: InChI=1S/C29H29N3O4/c1-2-20-7-10-23(11-8-20)34-14-13-31-25-6-4-3-5-24(25)30-29(31)21-17-28(33)32(19-21)22-9-12-26-27(18-22)36-16-15-35-26/h3-12,18,21H,2,13-17,19H2,1H3
• InChIKey: NSBBPTMJPKOYLF-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 16964783) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is CCc1ccc(OCCn2c(C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)nc3ccccc32)cc1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is NSBBPTMJPKOYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-2-20-7-10-23(11-8-20)34-14-13-31-25-6-4-3-5-24(25)30-29(31)21-17-28(33)32(19-21)22-9-12-26-27(18-22)36-16-15-35-26/h3-12,18,21H,2,13-17,19H2,1H3.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 483.57 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 16964783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).