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

C30H29N3O4 — CID 16964772

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 16964772) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 16964772
• Molecular Formula: C30H29N3O4
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.22
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: C=CCc1ccccc1OCCn1c(C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc2ccccc21
• InChI: InChI=1S/C30H29N3O4/c1-2-7-21-8-3-6-11-26(21)35-15-14-32-25-10-5-4-9-24(25)31-30(32)22-18-29(34)33(20-22)23-12-13-27-28(19-23)37-17-16-36-27/h2-6,8-13,19,22H,1,7,14-18,20H2
• InChIKey: IUDIIWGXFDRUHJ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 16964772) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(2-prop-2-enylphenoxy)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-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is C=CCc1ccccc1OCCn1c(C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc2ccccc21.

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

The InChIKey is IUDIIWGXFDRUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-2-7-21-8-3-6-11-26(21)35-15-14-32-25-10-5-4-9-24(25)31-30(32)22-18-29(34)33(20-22)23-12-13-27-28(19-23)37-17-16-36-27/h2-6,8-13,19,22H,1,7,14-18,20H2.

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 495.58 g/mol, XLogP of 5.14, 8 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-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 16964772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).