1-(2,5-dimethylphenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one

C32H35N3O3 — CID 17003043

About 1-(2,5-dimethylphenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(2,5-dimethylphenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17003043) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(2,5-dimethylphenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17003043
• Molecular Formula: C32H35N3O3
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.27
• IUPAC Name: 1-(2,5-dimethylphenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: C/C=C/c1ccc(OCCCn2c(C3CC(=O)N(c4cc(C)ccc4C)C3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C32H35N3O3/c1-5-9-24-14-15-29(30(19-24)37-4)38-17-8-16-34-27-11-7-6-10-26(27)33-32(34)25-20-31(36)35(21-25)28-18-22(2)12-13-23(28)3/h5-7,9-15,18-19,25H,8,16-17,20-21H2,1-4H3/b9-5+
• InChIKey: FWEADTXYTMCXQN-WEVVVXLNSA-N
• XLogP: 6.68
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(2,5-dimethylphenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17003043) is 1-(2,5-dimethylphenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one is C/C=C/c1ccc(OCCCn2c(C3CC(=O)N(c4cc(C)ccc4C)C3)nc3ccccc32)c(OC)c1.

What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is FWEADTXYTMCXQN-WEVVVXLNSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-5-9-24-14-15-29(30(19-24)37-4)38-17-8-16-34-27-11-7-6-10-26(27)33-32(34)25-20-31(36)35(21-25)28-18-22(2)12-13-23(28)3/h5-7,9-15,18-19,25H,8,16-17,20-21H2,1-4H3/b9-5+.

What are the key properties of 1-(2,5-dimethylphenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one?

1-(2,5-dimethylphenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 509.65 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethylphenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17003043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).