(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol

C26H27F3N2O — CID 157113050

About (E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol

(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol (PubChem CID 157113050) has the molecular formula C26H27F3N2O and a molecular weight of 440.51 g/mol. Its IUPAC name is (E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol.

Molecular Properties

• Compound Name: (E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol
• PubChem CID: 157113050
• Molecular Formula: C26H27F3N2O
• Molecular Weight: 440.51 g/mol
• Exact Mass: 440.21
• IUPAC Name: (E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol
• SMILES: OC(/C=C/c1cnc2cc(C(F)(F)F)ccc2c1)CCCCc1ccc2c(n1)CCCC2
• InChI: InChI=1S/C26H27F3N2O/c27-26(28,29)21-12-10-20-15-18(17-30-25(20)16-21)9-14-23(32)7-3-2-6-22-13-11-19-5-1-4-8-24(19)31-22/h9-17,23,32H,1-8H2/b14-9+
• InChIKey: CYHGWWQTNWIJLU-NTEUORMPSA-N
• XLogP: 6.31
• TPSA: 46.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.51
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol?

The IUPAC name of (E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol (CID 157113050) is (E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol.

What is the SMILES notation for (E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol?

The canonical SMILES for (E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol is OC(/C=C/c1cnc2cc(C(F)(F)F)ccc2c1)CCCCc1ccc2c(n1)CCCC2.

What is the InChIKey of (E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol?

The InChIKey is CYHGWWQTNWIJLU-NTEUORMPSA-N. The full InChI is InChI=1S/C26H27F3N2O/c27-26(28,29)21-12-10-20-15-18(17-30-25(20)16-21)9-14-23(32)7-3-2-6-22-13-11-19-5-1-4-8-24(19)31-22/h9-17,23,32H,1-8H2/b14-9+.

What are the key properties of (E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol?

(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol has a molecular weight of 440.51 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol is sourced from PubChem (CID 157113050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).