ethyl (E,5S)-7-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate

C28H26F3NO4 — CID 11477504

About ethyl (E,5S)-7-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate

ethyl (E,5S)-7-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate (PubChem CID 11477504) has the molecular formula C28H26F3NO4 and a molecular weight of 497.51 g/mol. Its IUPAC name is ethyl (E,5S)-7-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate.

Molecular Properties

• Compound Name: ethyl (E,5S)-7-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
• PubChem CID: 11477504
• Molecular Formula: C28H26F3NO4
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.18
• IUPAC Name: ethyl (E,5S)-7-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
• SMILES: CCOC(=O)CC(=O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H26F3NO4/c1-2-36-25(35)16-21(34)15-20(33)13-14-23-26(17-9-11-19(12-10-17)28(29,30)31)22-5-3-4-6-24(22)32-27(23)18-7-8-18/h3-6,9-14,18,20,33H,2,7-8,15-16H2,1H3/b14-13+/t20-/m1/s1
• InChIKey: JGXHKRCKKOOGJI-FBRRREGBSA-N
• XLogP: 6.08
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-7-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate?

The IUPAC name of ethyl (E,5S)-7-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate (CID 11477504) is ethyl (E,5S)-7-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate.

What is the SMILES notation for ethyl (E,5S)-7-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate?

The canonical SMILES for ethyl (E,5S)-7-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate is CCOC(=O)CC(=O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of ethyl (E,5S)-7-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate?

The InChIKey is JGXHKRCKKOOGJI-FBRRREGBSA-N. The full InChI is InChI=1S/C28H26F3NO4/c1-2-36-25(35)16-21(34)15-20(33)13-14-23-26(17-9-11-19(12-10-17)28(29,30)31)22-5-3-4-6-24(22)32-27(23)18-7-8-18/h3-6,9-14,18,20,33H,2,7-8,15-16H2,1H3/b14-13+/t20-/m1/s1.

What are the key properties of ethyl (E,5S)-7-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate?

ethyl (E,5S)-7-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate has a molecular weight of 497.51 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,5S)-7-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate is sourced from PubChem (CID 11477504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).