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

C30H30FN3O3 — CID 17003448

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

1-(2-fluorophenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17003448) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17003448
• Molecular Formula: C30H30FN3O3
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.23
• IUPAC Name: 1-(2-fluorophenyl)-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(c4ccccc4F)C3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C30H30FN3O3/c1-3-9-21-14-15-27(28(18-21)36-2)37-17-8-16-33-26-13-7-5-11-24(26)32-30(33)22-19-29(35)34(20-22)25-12-6-4-10-23(25)31/h3-7,9-15,18,22H,8,16-17,19-20H2,1-2H3/b9-3+
• InChIKey: WIEFDFWFOBPISD-YCRREMRBSA-N
• XLogP: 6.21
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	6.21
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-fluorophenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(2-fluorophenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17003448) is 1-(2-fluorophenyl)-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-fluorophenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(2-fluorophenyl)-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(c4ccccc4F)C3)nc3ccccc32)c(OC)c1.

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

The InChIKey is WIEFDFWFOBPISD-YCRREMRBSA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-3-9-21-14-15-27(28(18-21)36-2)37-17-8-16-33-26-13-7-5-11-24(26)32-30(33)22-19-29(35)34(20-22)25-12-6-4-10-23(25)31/h3-7,9-15,18,22H,8,16-17,19-20H2,1-2H3/b9-3+.

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

1-(2-fluorophenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 499.59 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17003448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).