1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidin-2-one;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide

C29H29FN2O5 — CID 144811846

About 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidin-2-one;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide

1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidin-2-one;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide (PubChem CID 144811846) has the molecular formula C29H29FN2O5 and a molecular weight of 504.56 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidin-2-one;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidin-2-one;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide
• PubChem CID: 144811846
• Molecular Formula: C29H29FN2O5
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.21
• IUPAC Name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidin-2-one;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide
• SMILES: NC(=O)C(=O)c1ccc(-c2ccc(F)cc2)cc1.O=C1CCCN1CCCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H19NO3.C14H10FNO2/c17-15-4-2-8-16(15)7-1-3-12-5-6-13-14(11-12)19-10-9-18-13;15-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(17)14(16)18/h5-6,11H,1-4,7-10H2;1-8H,(H2,16,18)
• InChIKey: OFHYCIPIFYHOIB-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidin-2-one;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide?

The IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidin-2-one;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide (CID 144811846) is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidin-2-one;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide.

What is the SMILES notation for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidin-2-one;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide?

The canonical SMILES for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidin-2-one;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide is NC(=O)C(=O)c1ccc(-c2ccc(F)cc2)cc1.O=C1CCCN1CCCc1ccc2c(c1)OCCO2.

What is the InChIKey of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidin-2-one;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide?

The InChIKey is OFHYCIPIFYHOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3.C14H10FNO2/c17-15-4-2-8-16(15)7-1-3-12-5-6-13-14(11-12)19-10-9-18-13;15-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(17)14(16)18/h5-6,11H,1-4,7-10H2;1-8H,(H2,16,18).

What are the key properties of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidin-2-one;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide?

1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidin-2-one;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide has a molecular weight of 504.56 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidin-2-one;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide is sourced from PubChem (CID 144811846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).