ethyl 2-[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yl]iminocyclopentane-1-carboxylate

C27H30F3NO4 — CID 123694059

About ethyl 2-[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yl]iminocyclopentane-1-carboxylate

ethyl 2-[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yl]iminocyclopentane-1-carboxylate (PubChem CID 123694059) has the molecular formula C27H30F3NO4 and a molecular weight of 489.53 g/mol. Its IUPAC name is ethyl 2-[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yl]iminocyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yl]iminocyclopentane-1-carboxylate
• PubChem CID: 123694059
• Molecular Formula: C27H30F3NO4
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.21
• IUPAC Name: ethyl 2-[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yl]iminocyclopentane-1-carboxylate
• SMILES: CCOC(=O)C(CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)/N=C1\CCCC1C(=O)OCC
• InChI: InChI=1S/C27H30F3NO4/c1-3-34-25(32)22-6-5-7-23(22)31-24(26(33)35-4-2)17-10-18-8-11-19(12-9-18)20-13-15-21(16-14-20)27(28,29)30/h8-9,11-16,22,24H,3-7,10,17H2,1-2H3/b31-23+
• InChIKey: RQWVPWIDGYIEBG-UQRQXUALSA-N
• XLogP: 6.04
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yl]iminocyclopentane-1-carboxylate?

The IUPAC name of ethyl 2-[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yl]iminocyclopentane-1-carboxylate (CID 123694059) is ethyl 2-[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yl]iminocyclopentane-1-carboxylate.

What is the SMILES notation for ethyl 2-[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yl]iminocyclopentane-1-carboxylate?

The canonical SMILES for ethyl 2-[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yl]iminocyclopentane-1-carboxylate is CCOC(=O)C(CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)/N=C1\CCCC1C(=O)OCC.

What is the InChIKey of ethyl 2-[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yl]iminocyclopentane-1-carboxylate?

The InChIKey is RQWVPWIDGYIEBG-UQRQXUALSA-N. The full InChI is InChI=1S/C27H30F3NO4/c1-3-34-25(32)22-6-5-7-23(22)31-24(26(33)35-4-2)17-10-18-8-11-19(12-9-18)20-13-15-21(16-14-20)27(28,29)30/h8-9,11-16,22,24H,3-7,10,17H2,1-2H3/b31-23+.

What are the key properties of ethyl 2-[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yl]iminocyclopentane-1-carboxylate?

ethyl 2-[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yl]iminocyclopentane-1-carboxylate has a molecular weight of 489.53 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yl]iminocyclopentane-1-carboxylate is sourced from PubChem (CID 123694059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).