2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile

C30H30F2N2O3 — CID 57324251

About 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile

2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile (PubChem CID 57324251) has the molecular formula C30H30F2N2O3 and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile
• PubChem CID: 57324251
• Molecular Formula: C30H30F2N2O3
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.22
• IUPAC Name: 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile
• SMILES: COc1cc(C(C)=O)ccc1OCCCN1CCC(CC#N)C1(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C30H30F2N2O3/c1-21(35)22-4-13-28(29(20-22)36-2)37-19-3-17-34-18-15-25(14-16-33)30(34,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,20,25H,3,14-15,17-19H2,1-2H3
• InChIKey: HXJHQIACEZHQTM-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 62.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	6.12
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 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile (CID 57324251) is 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile is COc1cc(C(C)=O)ccc1OCCCN1CCC(CC#N)C1(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile?

The InChIKey is HXJHQIACEZHQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N2O3/c1-21(35)22-4-13-28(29(20-22)36-2)37-19-3-17-34-18-15-25(14-16-33)30(34,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,20,25H,3,14-15,17-19H2,1-2H3.

What are the key properties of 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile?

2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile has a molecular weight of 504.58 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile is sourced from PubChem (CID 57324251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).